3-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-N-methyl-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide;ethane;N-methyl-1-(1-prop-2-enoylpiperidin-3-yl)-3-[4-(pyrrolidine-1-carbonyl)phenyl]pyrazole-4-carboxamide

C50H63N11O5 — CID 144571650

IUPAC3-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-N-methyl-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide;ethane;N-methyl-1-(1-prop-2-enoylpiperidin-3-yl)-3-[4-(pyrrolidine-1-carbonyl)phenyl]pyrazole-4-carboxamide
SMILESC=CC(=O)N1CCCC(n2cc(C(=O)NC)c(-c3ccc(-n4nc(C)cc4C)cc3)n2)C1.C=CC(=O)N1CCCC(n2cc(C(=O)NC)c(-c3ccc(C(=O)N4CCCC4)cc3)n2)C1.CC
InChIInChI=1S/C24H28N6O2.C24H29N5O3.C2H6/c1-5-22(31)28-12-6-7-20(14-28)29-15-21(24(32)25-4)23(27-29)18-8-10-19(11-9-18)30-17(3)13-16(2)26-30;1-3-21(30)28-14-6-7-19(15-28)29-16-20(23(31)25-2)22(26-29)17-8-10-18(11-9-17)24(32)27-12-4-5-13-27;1-2/h5,8-11,13,15,20H,1,6-7,12,14H2,2-4H3,(H,25,32);3,8-11,16,19H,1,4-7,12-15H2,2H3,(H,25,31);1-2H3
InChIKeyQZSXGKLACGXQAL-UHFFFAOYSA-N
MW898.13 g/mol
LogP6.58
Rot. Bonds10

About 3-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-N-methyl-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide;ethane;N-methyl-1-(1-prop-2-enoylpiperidin-3-yl)-3-[4-(pyrrolidine-1-carbonyl)phenyl]pyrazole-4-carboxamide

3-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-N-methyl-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide;ethane;N-methyl-1-(1-prop-2-enoylpiperidin-3-yl)-3-[4-(pyrrolidine-1-carbonyl)phenyl]pyrazole-4-carboxamide (PubChem CID 144571650) has the molecular formula C50H63N11O5 and a molecular weight of 898.13 g/mol. Its IUPAC name is 3-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-N-methyl-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide;ethane;N-methyl-1-(1-prop-2-enoylpiperidin-3-yl)-3-[4-(pyrrolidine-1-carbonyl)phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-N-methyl-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide;ethane;N-methyl-1-(1-prop-2-enoylpiperidin-3-yl)-3-[4-(pyrrolidine-1-carbonyl)phenyl]pyrazole-4-carboxamide
PubChem CID144571650
Molecular FormulaC50H63N11O5
Molecular Weight898.13 g/mol
Exact Mass897.50
IUPAC Name3-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-N-methyl-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide;ethane;N-methyl-1-(1-prop-2-enoylpiperidin-3-yl)-3-[4-(pyrrolidine-1-carbonyl)phenyl]pyrazole-4-carboxamide
SMILESC=CC(=O)N1CCCC(n2cc(C(=O)NC)c(-c3ccc(-n4nc(C)cc4C)cc3)n2)C1.C=CC(=O)N1CCCC(n2cc(C(=O)NC)c(-c3ccc(C(=O)N4CCCC4)cc3)n2)C1.CC
InChIInChI=1S/C24H28N6O2.C24H29N5O3.C2H6/c1-5-22(31)28-12-6-7-20(14-28)29-15-21(24(32)25-4)23(27-29)18-8-10-19(11-9-18)30-17(3)13-16(2)26-30;1-3-21(30)28-14-6-7-19(15-28)29-16-20(23(31)25-2)22(26-29)17-8-10-18(11-9-17)24(32)27-12-4-5-13-27;1-2/h5,8-11,13,15,20H,1,6-7,12,14H2,2-4H3,(H,25,32);3,8-11,16,19H,1,4-7,12-15H2,2H3,(H,25,31);1-2H3
InChIKeyQZSXGKLACGXQAL-UHFFFAOYSA-N
XLogP6.58
TPSA172.59 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500898.13
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-N-methyl-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide;ethane;N-methyl-1-(1-prop-2-enoylpiperidin-3-yl)-3-[4-(pyrrolidine-1-carbonyl)phenyl]pyrazole-4-carboxamide with MolForge

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Related Compounds

N-(5-(2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl)-2-methylpyridin-3-yl)-6-(1-methyl-1H-pyrazol-4-yl)pyrazolo(1,5-a)pyridine-3-carboxamide
CID 71283628
N-[2-fluoro-5-[[2-(4-methylpiperazin-1-yl)phenyl]methylcarbamoyl]phenyl]-6-(2-methylpyrazol-3-yl)pyrazolo[1,5-a]pyridine-3-carboxamide
CID 71283371
N-[2-methyl-2-(4-phenylpiperazin-1-yl)propyl]-1,3-diphenylpyrazole-4-carboxamide
CID 162654267
tert-butyl 4-[4-({[2-(4-benzylpiperidino)ethyl]amino}carbonyl)-1-(4-methylphenyl)-1H-pyrazol-5-yl]tetrahydro-1(2H)-pyridinecarboxylate
CID 16023955
[1-(4-Methylphenyl)-3-phenylpyrazol-4-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
CID 16311133
N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-5-methylindole-3-carboxamide
CID 118711178
N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indole-3-carboxamide
CID 118711179
[1,3-Bis(4-methylphenyl)pyrazol-4-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
CID 162669244
US10689345, Example 120
CID 155803043
1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-N-piperidin-4-ylpyrrolo[3,2-b]pyridine-3-carboxamide
CID 145968617
2,4-dimethyl-5-[(Z)-[5-(5-methyl-1-phenylpyrazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide
CID 90453715
US10072005, Example 54
CID 117973708

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-N-methyl-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide;ethane;N-methyl-1-(1-prop-2-enoylpiperidin-3-yl)-3-[4-(pyrrolidine-1-carbonyl)phenyl]pyrazole-4-carboxamide?
The IUPAC name of 3-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-N-methyl-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide;ethane;N-methyl-1-(1-prop-2-enoylpiperidin-3-yl)-3-[4-(pyrrolidine-1-carbonyl)phenyl]pyrazole-4-carboxamide (CID 144571650) is 3-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-N-methyl-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide;ethane;N-methyl-1-(1-prop-2-enoylpiperidin-3-yl)-3-[4-(pyrrolidine-1-carbonyl)phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-N-methyl-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide;ethane;N-methyl-1-(1-prop-2-enoylpiperidin-3-yl)-3-[4-(pyrrolidine-1-carbonyl)phenyl]pyrazole-4-carboxamide?
The canonical SMILES for 3-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-N-methyl-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide;ethane;N-methyl-1-(1-prop-2-enoylpiperidin-3-yl)-3-[4-(pyrrolidine-1-carbonyl)phenyl]pyrazole-4-carboxamide is C=CC(=O)N1CCCC(n2cc(C(=O)NC)c(-c3ccc(-n4nc(C)cc4C)cc3)n2)C1.C=CC(=O)N1CCCC(n2cc(C(=O)NC)c(-c3ccc(C(=O)N4CCCC4)cc3)n2)C1.CC.
What is the InChIKey of 3-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-N-methyl-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide;ethane;N-methyl-1-(1-prop-2-enoylpiperidin-3-yl)-3-[4-(pyrrolidine-1-carbonyl)phenyl]pyrazole-4-carboxamide?
The InChIKey is QZSXGKLACGXQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O2.C24H29N5O3.C2H6/c1-5-22(31)28-12-6-7-20(14-28)29-15-21(24(32)25-4)23(27-29)18-8-10-19(11-9-18)30-17(3)13-16(2)26-30;1-3-21(30)28-14-6-7-19(15-28)29-16-20(23(31)25-2)22(26-29)17-8-10-18(11-9-17)24(32)27-12-4-5-13-27;1-2/h5,8-11,13,15,20H,1,6-7,12,14H2,2-4H3,(H,25,32);3,8-11,16,19H,1,4-7,12-15H2,2H3,(H,25,31);1-2H3.
What are the key properties of 3-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-N-methyl-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide;ethane;N-methyl-1-(1-prop-2-enoylpiperidin-3-yl)-3-[4-(pyrrolidine-1-carbonyl)phenyl]pyrazole-4-carboxamide?
3-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-N-methyl-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide;ethane;N-methyl-1-(1-prop-2-enoylpiperidin-3-yl)-3-[4-(pyrrolidine-1-carbonyl)phenyl]pyrazole-4-carboxamide has a molecular weight of 898.13 g/mol, XLogP of 6.58, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-N-methyl-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide;ethane;N-methyl-1-(1-prop-2-enoylpiperidin-3-yl)-3-[4-(pyrrolidine-1-carbonyl)phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 144571650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).