5-(cyclopropylmethylamino)-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide

C25H29N5O4 — CID 138734860

IUPAC5-(cyclopropylmethylamino)-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
SMILESC=CC(=O)N1CC[C@H](n2nc(C#Cc3cc(OC)cc(OC)c3)c(C(N)=O)c2NCC2CC2)C1
InChIInChI=1S/C25H29N5O4/c1-4-22(31)29-10-9-18(15-29)30-25(27-14-16-5-6-16)23(24(26)32)21(28-30)8-7-17-11-19(33-2)13-20(12-17)34-3/h4,11-13,16,18,27H,1,5-6,9-10,14-15H2,2-3H3,(H2,26,32)/t18-/m0/s1
InChIKeyYNOKIZACEQBVLH-SFHVURJKSA-N
MW463.54 g/mol
LogP2.18
Rot. Bonds8

About 5-(cyclopropylmethylamino)-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide

5-(cyclopropylmethylamino)-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide (PubChem CID 138734860) has the molecular formula C25H29N5O4 and a molecular weight of 463.54 g/mol. Its IUPAC name is 5-(cyclopropylmethylamino)-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-(cyclopropylmethylamino)-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
PubChem CID138734860
Molecular FormulaC25H29N5O4
Molecular Weight463.54 g/mol
Exact Mass463.22
IUPAC Name5-(cyclopropylmethylamino)-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
SMILESC=CC(=O)N1CC[C@H](n2nc(C#Cc3cc(OC)cc(OC)c3)c(C(N)=O)c2NCC2CC2)C1
InChIInChI=1S/C25H29N5O4/c1-4-22(31)29-10-9-18(15-29)30-25(27-14-16-5-6-16)23(24(26)32)21(28-30)8-7-17-11-19(33-2)13-20(12-17)34-3/h4,11-13,16,18,27H,1,5-6,9-10,14-15H2,2-3H3,(H2,26,32)/t18-/m0/s1
InChIKeyYNOKIZACEQBVLH-SFHVURJKSA-N
XLogP2.18
TPSA111.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Gunagratinib
CID 138734912
5-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl]pyrazole-4-carboxamide
CID 138734827
3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-5-(2,2,2-trifluoroethylamino)pyrazole-4-carboxamide
CID 138734846
3-[2-(2-fluoro-3,5-dimethoxyphenyl)ethynyl]-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
CID 138734859
5-amino-3-[2-(2-fluoro-3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
CID 138734873
2-(3,5-Dimethoxy-4-methylphenyl)-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137517118
2-(4-Cyclopropyl-3,5-dimethoxyphenyl)-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137517235
(7S)-2-(4-cyclopropyl-3,5-dimethoxyphenyl)-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137517248
(7R)-2-(4-cyclopropyl-3,5-dimethoxyphenyl)-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137517249
CID 146623164
CID 146623164
(7R)-2-(3,5-dimethoxy-4-methylphenyl)-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 146623167
7-(1-But-2-ynoylpiperidin-4-yl)-2-(3,5-dimethoxy-4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 146654306

Frequently Asked Questions

What is the IUPAC name of 5-(cyclopropylmethylamino)-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide?
The IUPAC name of 5-(cyclopropylmethylamino)-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide (CID 138734860) is 5-(cyclopropylmethylamino)-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-(cyclopropylmethylamino)-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide?
The canonical SMILES for 5-(cyclopropylmethylamino)-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide is C=CC(=O)N1CC[C@H](n2nc(C#Cc3cc(OC)cc(OC)c3)c(C(N)=O)c2NCC2CC2)C1.
What is the InChIKey of 5-(cyclopropylmethylamino)-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide?
The InChIKey is YNOKIZACEQBVLH-SFHVURJKSA-N. The full InChI is InChI=1S/C25H29N5O4/c1-4-22(31)29-10-9-18(15-29)30-25(27-14-16-5-6-16)23(24(26)32)21(28-30)8-7-17-11-19(33-2)13-20(12-17)34-3/h4,11-13,16,18,27H,1,5-6,9-10,14-15H2,2-3H3,(H2,26,32)/t18-/m0/s1.
What are the key properties of 5-(cyclopropylmethylamino)-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide?
5-(cyclopropylmethylamino)-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide has a molecular weight of 463.54 g/mol, XLogP of 2.18, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclopropylmethylamino)-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 138734860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).