1-[(3S,5R)-5-(difluoromethyl)pyrrolidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide

C12H15F2N5O — CID 164780170

IUPAC1-[(3S,5R)-5-(difluoromethyl)pyrrolidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide
SMILESC#Cc1nn([C@@H]2CN[C@@H](C(F)F)C2)c(NC)c1C(N)=O
InChIInChI=1S/C12H15F2N5O/c1-3-7-9(11(15)20)12(16-2)19(18-7)6-4-8(10(13)14)17-5-6/h1,6,8,10,16-17H,4-5H2,2H3,(H2,15,20)/t6-,8+/m0/s1
InChIKeyVAECEWKVAZFLBN-POYBYMJQSA-N
MW283.28 g/mol
LogP0.17
Rot. Bonds4

About 1-[(3S,5R)-5-(difluoromethyl)pyrrolidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide

1-[(3S,5R)-5-(difluoromethyl)pyrrolidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide (PubChem CID 164780170) has the molecular formula C12H15F2N5O and a molecular weight of 283.28 g/mol. Its IUPAC name is 1-[(3S,5R)-5-(difluoromethyl)pyrrolidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3S,5R)-5-(difluoromethyl)pyrrolidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide
PubChem CID164780170
Molecular FormulaC12H15F2N5O
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Name1-[(3S,5R)-5-(difluoromethyl)pyrrolidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide
SMILESC#Cc1nn([C@@H]2CN[C@@H](C(F)F)C2)c(NC)c1C(N)=O
InChIInChI=1S/C12H15F2N5O/c1-3-7-9(11(15)20)12(16-2)19(18-7)6-4-8(10(13)14)17-5-6/h1,6,8,10,16-17H,4-5H2,2H3,(H2,15,20)/t6-,8+/m0/s1
InChIKeyVAECEWKVAZFLBN-POYBYMJQSA-N
XLogP0.17
TPSA84.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-Amino-1-cyclopentyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 19432842
2-(Trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136428059
6-(trifluoromethyl)-2,3-dihydro-1H-imidazo[1,2-b]pyrazole-7-carboxamide
CID 138705362
5-Amino-1-piperidin-4-yl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 145463398
3-ethynyl-1-[(3S,5S)-5-(fluoromethyl)pyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
CID 162380826
1-[(3S,5R)-5-(difluoromethyl)-1-prop-2-enoylpyrrolidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide
CID 162381047
tert-butyl (2S,4S)-4-[4-carbamoyl-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate
CID 162381190
3-ethynyl-5-(methylamino)-1-[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide
CID 162381226
3-ethynyl-1-[(3S,5R)-5-(fluoromethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
CID 162381411
3-ethynyl-1-[(3S,5S)-5-(fluoromethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
CID 162381629
1-[(3S,5R)-5-(difluoromethoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide
CID 162381702
CID 162381863
CID 162381863

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,5R)-5-(difluoromethyl)pyrrolidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide?
The IUPAC name of 1-[(3S,5R)-5-(difluoromethyl)pyrrolidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide (CID 164780170) is 1-[(3S,5R)-5-(difluoromethyl)pyrrolidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(3S,5R)-5-(difluoromethyl)pyrrolidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide?
The canonical SMILES for 1-[(3S,5R)-5-(difluoromethyl)pyrrolidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide is C#Cc1nn([C@@H]2CN[C@@H](C(F)F)C2)c(NC)c1C(N)=O.
What is the InChIKey of 1-[(3S,5R)-5-(difluoromethyl)pyrrolidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide?
The InChIKey is VAECEWKVAZFLBN-POYBYMJQSA-N. The full InChI is InChI=1S/C12H15F2N5O/c1-3-7-9(11(15)20)12(16-2)19(18-7)6-4-8(10(13)14)17-5-6/h1,6,8,10,16-17H,4-5H2,2H3,(H2,15,20)/t6-,8+/m0/s1.
What are the key properties of 1-[(3S,5R)-5-(difluoromethyl)pyrrolidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide?
1-[(3S,5R)-5-(difluoromethyl)pyrrolidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide has a molecular weight of 283.28 g/mol, XLogP of 0.17, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,5R)-5-(difluoromethyl)pyrrolidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide is sourced from PubChem (CID 164780170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).