5-amino-1-[(3S)-1-cyanopyrrolidin-3-yl]-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazole-4-carboxamide

C19H20N6O3 — CID 138734869

IUPAC5-amino-1-[(3S)-1-cyanopyrrolidin-3-yl]-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazole-4-carboxamide
SMILESCOc1cc(C#Cc2nn([C@H]3CCN(C#N)C3)c(N)c2C(N)=O)cc(OC)c1
InChIInChI=1S/C19H20N6O3/c1-27-14-7-12(8-15(9-14)28-2)3-4-16-17(19(22)26)18(21)25(23-16)13-5-6-24(10-13)11-20/h7-9,13H,5-6,10,21H2,1-2H3,(H2,22,26)/t13-/m0/s1
InChIKeyDHPILJOVCXZYNN-ZDUSSCGKSA-N
MW380.41 g/mol
LogP0.71
Rot. Bonds4

About 5-amino-1-[(3S)-1-cyanopyrrolidin-3-yl]-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazole-4-carboxamide

5-amino-1-[(3S)-1-cyanopyrrolidin-3-yl]-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazole-4-carboxamide (PubChem CID 138734869) has the molecular formula C19H20N6O3 and a molecular weight of 380.41 g/mol. Its IUPAC name is 5-amino-1-[(3S)-1-cyanopyrrolidin-3-yl]-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-[(3S)-1-cyanopyrrolidin-3-yl]-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazole-4-carboxamide
PubChem CID138734869
Molecular FormulaC19H20N6O3
Molecular Weight380.41 g/mol
Exact Mass380.16
IUPAC Name5-amino-1-[(3S)-1-cyanopyrrolidin-3-yl]-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazole-4-carboxamide
SMILESCOc1cc(C#Cc2nn([C@H]3CCN(C#N)C3)c(N)c2C(N)=O)cc(OC)c1
InChIInChI=1S/C19H20N6O3/c1-27-14-7-12(8-15(9-14)28-2)3-4-16-17(19(22)26)18(21)25(23-16)13-5-6-24(10-13)11-20/h7-9,13H,5-6,10,21H2,1-2H3,(H2,22,26)/t13-/m0/s1
InChIKeyDHPILJOVCXZYNN-ZDUSSCGKSA-N
XLogP0.71
TPSA132.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', '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
(R)-1-(1-acryloylpyrrolidin-3-yl)-5-amino-3-(4-(3-methoxyphenoxyl)phenyl)-1H-pyrazole-4-carboxamide
CID 75202758
5-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
CID 134366040
5-Amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-(1-prop-2-enoylpiperidin-4-yl)pyrazole-4-carboxamide
CID 134366059
5-Amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(1-prop-2-enoylpyrrolidin-3-yl)methyl]pyrazole-4-carboxamide
CID 134366070
3-[2-(3,5-Dimethoxyphenyl)ethynyl]-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide
CID 134366085
5-Amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide
CID 134366110
3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-5-(2-pyrrolidin-1-ylethylamino)pyrazole-4-carboxamide
CID 138734828

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[(3S)-1-cyanopyrrolidin-3-yl]-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazole-4-carboxamide?
The IUPAC name of 5-amino-1-[(3S)-1-cyanopyrrolidin-3-yl]-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazole-4-carboxamide (CID 138734869) is 5-amino-1-[(3S)-1-cyanopyrrolidin-3-yl]-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-[(3S)-1-cyanopyrrolidin-3-yl]-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-1-[(3S)-1-cyanopyrrolidin-3-yl]-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazole-4-carboxamide is COc1cc(C#Cc2nn([C@H]3CCN(C#N)C3)c(N)c2C(N)=O)cc(OC)c1.
What is the InChIKey of 5-amino-1-[(3S)-1-cyanopyrrolidin-3-yl]-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazole-4-carboxamide?
The InChIKey is DHPILJOVCXZYNN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H20N6O3/c1-27-14-7-12(8-15(9-14)28-2)3-4-16-17(19(22)26)18(21)25(23-16)13-5-6-24(10-13)11-20/h7-9,13H,5-6,10,21H2,1-2H3,(H2,22,26)/t13-/m0/s1.
What are the key properties of 5-amino-1-[(3S)-1-cyanopyrrolidin-3-yl]-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazole-4-carboxamide?
5-amino-1-[(3S)-1-cyanopyrrolidin-3-yl]-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazole-4-carboxamide has a molecular weight of 380.41 g/mol, XLogP of 0.71, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[(3S)-1-cyanopyrrolidin-3-yl]-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazole-4-carboxamide is sourced from PubChem (CID 138734869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).