3-(3-methoxy-4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide

C25H26N4O4 — CID 73053057

IUPAC3-(3-methoxy-4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide
SMILESC=CC(=O)N1CCC[C@@H](n2cc(C(N)=O)c(-c3ccc(Oc4ccccc4)c(OC)c3)n2)C1
InChIInChI=1S/C25H26N4O4/c1-3-23(30)28-13-7-8-18(15-28)29-16-20(25(26)31)24(27-29)17-11-12-21(22(14-17)32-2)33-19-9-5-4-6-10-19/h3-6,9-12,14,16,18H,1,7-8,13,15H2,2H3,(H2,26,31)/t18-/m1/s1
InChIKeyCDNZTXOMMLIFRD-GOSISDBHSA-N
MW446.51 g/mol
LogP3.80
Rot. Bonds7

About 3-(3-methoxy-4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide

3-(3-methoxy-4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide (PubChem CID 73053057) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is 3-(3-methoxy-4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(3-methoxy-4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide
PubChem CID73053057
Molecular FormulaC25H26N4O4
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC Name3-(3-methoxy-4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide
SMILESC=CC(=O)N1CCC[C@@H](n2cc(C(N)=O)c(-c3ccc(Oc4ccccc4)c(OC)c3)n2)C1
InChIInChI=1S/C25H26N4O4/c1-3-23(30)28-13-7-8-18(15-28)29-16-20(25(26)31)24(27-29)17-11-12-21(22(14-17)32-2)33-19-9-5-4-6-10-19/h3-6,9-12,14,16,18H,1,7-8,13,15H2,2H3,(H2,26,31)/t18-/m1/s1
InChIKeyCDNZTXOMMLIFRD-GOSISDBHSA-N
XLogP3.80
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxy-4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide?
The IUPAC name of 3-(3-methoxy-4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide (CID 73053057) is 3-(3-methoxy-4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-(3-methoxy-4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide?
The canonical SMILES for 3-(3-methoxy-4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide is C=CC(=O)N1CCC[C@@H](n2cc(C(N)=O)c(-c3ccc(Oc4ccccc4)c(OC)c3)n2)C1.
What is the InChIKey of 3-(3-methoxy-4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide?
The InChIKey is CDNZTXOMMLIFRD-GOSISDBHSA-N. The full InChI is InChI=1S/C25H26N4O4/c1-3-23(30)28-13-7-8-18(15-28)29-16-20(25(26)31)24(27-29)17-11-12-21(22(14-17)32-2)33-19-9-5-4-6-10-19/h3-6,9-12,14,16,18H,1,7-8,13,15H2,2H3,(H2,26,31)/t18-/m1/s1.
What are the key properties of 3-(3-methoxy-4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide?
3-(3-methoxy-4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide has a molecular weight of 446.51 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxy-4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 73053057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).