1-[(3S,5R)-5-(difluoromethyl)-1-prop-2-enoylpyrrolidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide

C15H17F2N5O2 — CID 162381047

IUPAC1-[(3S,5R)-5-(difluoromethyl)-1-prop-2-enoylpyrrolidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide
SMILESC#Cc1nn([C@H]2C[C@H](C(F)F)N(C(=O)C=C)C2)c(NC)c1C(N)=O
InChIInChI=1S/C15H17F2N5O2/c1-4-9-12(14(18)24)15(19-3)22(20-9)8-6-10(13(16)17)21(7-8)11(23)5-2/h1,5,8,10,13,19H,2,6-7H2,3H3,(H2,18,24)/t8-,10+/m0/s1
InChIKeyCOUXASSSJHECCP-WCBMZHEXSA-N
MW337.33 g/mol
LogP0.60
Rot. Bonds5

About 1-[(3S,5R)-5-(difluoromethyl)-1-prop-2-enoylpyrrolidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide

1-[(3S,5R)-5-(difluoromethyl)-1-prop-2-enoylpyrrolidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide (PubChem CID 162381047) has the molecular formula C15H17F2N5O2 and a molecular weight of 337.33 g/mol. Its IUPAC name is 1-[(3S,5R)-5-(difluoromethyl)-1-prop-2-enoylpyrrolidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3S,5R)-5-(difluoromethyl)-1-prop-2-enoylpyrrolidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide
PubChem CID162381047
Molecular FormulaC15H17F2N5O2
Molecular Weight337.33 g/mol
Exact Mass337.14
IUPAC Name1-[(3S,5R)-5-(difluoromethyl)-1-prop-2-enoylpyrrolidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide
SMILESC#Cc1nn([C@H]2C[C@H](C(F)F)N(C(=O)C=C)C2)c(NC)c1C(N)=O
InChIInChI=1S/C15H17F2N5O2/c1-4-9-12(14(18)24)15(19-3)22(20-9)8-6-10(13(16)17)21(7-8)11(23)5-2/h1,5,8,10,13,19H,2,6-7H2,3H3,(H2,18,24)/t8-,10+/m0/s1
InChIKeyCOUXASSSJHECCP-WCBMZHEXSA-N
XLogP0.60
TPSA93.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3-ethynyl-1-[(3S,5S)-5-(fluoromethyl)pyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
CID 162380826
1-[(3S,5R)-5-(1,1-difluoroethoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide
CID 162380897
CID 162381045
CID 162381045
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
1-[(3S,5R)-5-(difluoromethoxymethyl)pyrrolidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide
CID 162381884
1-[(3S,5R)-5-(difluoromethyl)pyrrolidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide
CID 164780170
tert-butyl (2R,4S)-4-[4-carbamoyl-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(difluoromethyl)pyrrolidine-1-carboxylate
CID 164780207

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,5R)-5-(difluoromethyl)-1-prop-2-enoylpyrrolidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide?
The IUPAC name of 1-[(3S,5R)-5-(difluoromethyl)-1-prop-2-enoylpyrrolidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide (CID 162381047) is 1-[(3S,5R)-5-(difluoromethyl)-1-prop-2-enoylpyrrolidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(3S,5R)-5-(difluoromethyl)-1-prop-2-enoylpyrrolidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide?
The canonical SMILES for 1-[(3S,5R)-5-(difluoromethyl)-1-prop-2-enoylpyrrolidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide is C#Cc1nn([C@H]2C[C@H](C(F)F)N(C(=O)C=C)C2)c(NC)c1C(N)=O.
What is the InChIKey of 1-[(3S,5R)-5-(difluoromethyl)-1-prop-2-enoylpyrrolidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide?
The InChIKey is COUXASSSJHECCP-WCBMZHEXSA-N. The full InChI is InChI=1S/C15H17F2N5O2/c1-4-9-12(14(18)24)15(19-3)22(20-9)8-6-10(13(16)17)21(7-8)11(23)5-2/h1,5,8,10,13,19H,2,6-7H2,3H3,(H2,18,24)/t8-,10+/m0/s1.
What are the key properties of 1-[(3S,5R)-5-(difluoromethyl)-1-prop-2-enoylpyrrolidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide?
1-[(3S,5R)-5-(difluoromethyl)-1-prop-2-enoylpyrrolidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide has a molecular weight of 337.33 g/mol, XLogP of 0.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,5R)-5-(difluoromethyl)-1-prop-2-enoylpyrrolidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide is sourced from PubChem (CID 162381047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).