5-[2-(4-methylpiperazin-1-yl)ethylamino]-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide;5-(2-morpholin-4-ylethylamino)-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide;3-(4-phenoxyphenyl)-5-(2-piperazin-1-ylethylamino)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide

C91H112N20O10 — CID 158028175

IUPAC5-[2-(4-methylpiperazin-1-yl)ethylamino]-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide;5-(2-morpholin-4-ylethylamino)-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide;3-(4-phenoxyphenyl)-5-(2-piperazin-1-ylethylamino)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide
SMILESC=CC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)c2NCCN2CCN(C)CC2)C1.C=CC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)c2NCCN2CCNCC2)C1.C=CC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)c2NCCN2CCOCC2)C1
InChIInChI=1S/C31H39N7O3.C30H37N7O3.C30H36N6O4/c1-3-27(39)37-16-7-8-24(22-37)38-31(33-15-17-36-20-18-35(2)19-21-36)28(30(32)40)29(34-38)23-11-13-26(14-12-23)41-25-9-5-4-6-10-25;1-2-26(38)36-17-6-7-23(21-36)37-30(33-16-20-35-18-14-32-15-19-35)27(29(31)39)28(34-37)22-10-12-25(13-11-22)40-24-8-4-3-5-9-24;1-2-26(37)35-15-6-7-23(21-35)36-30(32-14-16-34-17-19-39-20-18-34)27(29(31)38)28(33-36)22-10-12-25(13-11-22)40-24-8-4-3-5-9-24/h3-6,9-14,24,33H,1,7-8,15-22H2,2H3,(H2,32,40);2-5,8-13,23,32-33H,1,6-7,14-21H2,(H2,31,39);2-5,8-13,23,32H,1,6-7,14-21H2,(H2,31,38)
InChIKeyFGVVKNIOVTUKFX-UHFFFAOYSA-N
MW1646.03 g/mol
LogP10.09
Rot. Bonds30

About 5-[2-(4-methylpiperazin-1-yl)ethylamino]-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide;5-(2-morpholin-4-ylethylamino)-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide;3-(4-phenoxyphenyl)-5-(2-piperazin-1-ylethylamino)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide

5-[2-(4-methylpiperazin-1-yl)ethylamino]-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide;5-(2-morpholin-4-ylethylamino)-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide;3-(4-phenoxyphenyl)-5-(2-piperazin-1-ylethylamino)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide (PubChem CID 158028175) has the molecular formula C91H112N20O10 and a molecular weight of 1646.03 g/mol. Its IUPAC name is 5-[2-(4-methylpiperazin-1-yl)ethylamino]-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide;5-(2-morpholin-4-ylethylamino)-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide;3-(4-phenoxyphenyl)-5-(2-piperazin-1-ylethylamino)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-[2-(4-methylpiperazin-1-yl)ethylamino]-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide;5-(2-morpholin-4-ylethylamino)-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide;3-(4-phenoxyphenyl)-5-(2-piperazin-1-ylethylamino)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide
PubChem CID158028175
Molecular FormulaC91H112N20O10
Molecular Weight1646.03 g/mol
Exact Mass1644.89
IUPAC Name5-[2-(4-methylpiperazin-1-yl)ethylamino]-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide;5-(2-morpholin-4-ylethylamino)-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide;3-(4-phenoxyphenyl)-5-(2-piperazin-1-ylethylamino)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide
SMILESC=CC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)c2NCCN2CCN(C)CC2)C1.C=CC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)c2NCCN2CCNCC2)C1.C=CC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)c2NCCN2CCOCC2)C1
InChIInChI=1S/C31H39N7O3.C30H37N7O3.C30H36N6O4/c1-3-27(39)37-16-7-8-24(22-37)38-31(33-15-17-36-20-18-35(2)19-21-36)28(30(32)40)29(34-38)23-11-13-26(14-12-23)41-25-9-5-4-6-10-25;1-2-26(38)36-17-6-7-23(21-36)37-30(33-16-20-35-18-14-32-15-19-35)27(29(31)39)28(34-37)22-10-12-25(13-11-22)40-24-8-4-3-5-9-24;1-2-26(37)35-15-6-7-23(21-35)36-30(32-14-16-34-17-19-39-20-18-34)27(29(31)38)28(33-36)22-10-12-25(13-11-22)40-24-8-4-3-5-9-24/h3-6,9-14,24,33H,1,7-8,15-22H2,2H3,(H2,32,40);2-5,8-13,23,32-33H,1,6-7,14-21H2,(H2,31,39);2-5,8-13,23,32H,1,6-7,14-21H2,(H2,31,38)
InChIKeyFGVVKNIOVTUKFX-UHFFFAOYSA-N
XLogP10.09
TPSA341.66 Ų
H-Bond Donors7
H-Bond Acceptors24
Rotatable Bonds30
Heavy Atoms121
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001646.03
LogP ≤ 510.09
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 5-[2-(4-methylpiperazin-1-yl)ethylamino]-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide;5-(2-morpholin-4-ylethylamino)-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide;3-(4-phenoxyphenyl)-5-(2-piperazin-1-ylethylamino)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-methylpiperazin-1-yl)ethylamino]-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide;5-(2-morpholin-4-ylethylamino)-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide;3-(4-phenoxyphenyl)-5-(2-piperazin-1-ylethylamino)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide?
The IUPAC name of 5-[2-(4-methylpiperazin-1-yl)ethylamino]-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide;5-(2-morpholin-4-ylethylamino)-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide;3-(4-phenoxyphenyl)-5-(2-piperazin-1-ylethylamino)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide (CID 158028175) is 5-[2-(4-methylpiperazin-1-yl)ethylamino]-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide;5-(2-morpholin-4-ylethylamino)-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide;3-(4-phenoxyphenyl)-5-(2-piperazin-1-ylethylamino)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-[2-(4-methylpiperazin-1-yl)ethylamino]-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide;5-(2-morpholin-4-ylethylamino)-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide;3-(4-phenoxyphenyl)-5-(2-piperazin-1-ylethylamino)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide?
The canonical SMILES for 5-[2-(4-methylpiperazin-1-yl)ethylamino]-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide;5-(2-morpholin-4-ylethylamino)-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide;3-(4-phenoxyphenyl)-5-(2-piperazin-1-ylethylamino)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide is C=CC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)c2NCCN2CCN(C)CC2)C1.C=CC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)c2NCCN2CCNCC2)C1.C=CC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)c2NCCN2CCOCC2)C1.
What is the InChIKey of 5-[2-(4-methylpiperazin-1-yl)ethylamino]-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide;5-(2-morpholin-4-ylethylamino)-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide;3-(4-phenoxyphenyl)-5-(2-piperazin-1-ylethylamino)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide?
The InChIKey is FGVVKNIOVTUKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N7O3.C30H37N7O3.C30H36N6O4/c1-3-27(39)37-16-7-8-24(22-37)38-31(33-15-17-36-20-18-35(2)19-21-36)28(30(32)40)29(34-38)23-11-13-26(14-12-23)41-25-9-5-4-6-10-25;1-2-26(38)36-17-6-7-23(21-36)37-30(33-16-20-35-18-14-32-15-19-35)27(29(31)39)28(34-37)22-10-12-25(13-11-22)40-24-8-4-3-5-9-24;1-2-26(37)35-15-6-7-23(21-35)36-30(32-14-16-34-17-19-39-20-18-34)27(29(31)38)28(33-36)22-10-12-25(13-11-22)40-24-8-4-3-5-9-24/h3-6,9-14,24,33H,1,7-8,15-22H2,2H3,(H2,32,40);2-5,8-13,23,32-33H,1,6-7,14-21H2,(H2,31,39);2-5,8-13,23,32H,1,6-7,14-21H2,(H2,31,38).
What are the key properties of 5-[2-(4-methylpiperazin-1-yl)ethylamino]-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide;5-(2-morpholin-4-ylethylamino)-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide;3-(4-phenoxyphenyl)-5-(2-piperazin-1-ylethylamino)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide?
5-[2-(4-methylpiperazin-1-yl)ethylamino]-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide;5-(2-morpholin-4-ylethylamino)-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide;3-(4-phenoxyphenyl)-5-(2-piperazin-1-ylethylamino)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide has a molecular weight of 1646.03 g/mol, XLogP of 10.09, 30 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-methylpiperazin-1-yl)ethylamino]-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide;5-(2-morpholin-4-ylethylamino)-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide;3-(4-phenoxyphenyl)-5-(2-piperazin-1-ylethylamino)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 158028175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).