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

C13H17F2N5O2 — CID 162381884

IUPAC1-[(3S,5R)-5-(difluoromethoxymethyl)pyrrolidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide
SMILESC#Cc1nn([C@@H]2CN[C@@H](COC(F)F)C2)c(NC)c1C(N)=O
InChIInChI=1S/C13H17F2N5O2/c1-3-9-10(11(16)21)12(17-2)20(19-9)8-4-7(18-5-8)6-22-13(14)15/h1,7-8,13,17-18H,4-6H2,2H3,(H2,16,21)/t7-,8+/m1/s1
InChIKeyHUVARTFWXOZQCT-SFYZADRCSA-N
MW313.31 g/mol
LogP0.15
Rot. Bonds6

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

1-[(3S,5R)-5-(difluoromethoxymethyl)pyrrolidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide (PubChem CID 162381884) has the molecular formula C13H17F2N5O2 and a molecular weight of 313.31 g/mol. Its IUPAC name is 1-[(3S,5R)-5-(difluoromethoxymethyl)pyrrolidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3S,5R)-5-(difluoromethoxymethyl)pyrrolidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide
PubChem CID162381884
Molecular FormulaC13H17F2N5O2
Molecular Weight313.31 g/mol
Exact Mass313.14
IUPAC Name1-[(3S,5R)-5-(difluoromethoxymethyl)pyrrolidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide
SMILESC#Cc1nn([C@@H]2CN[C@@H](COC(F)F)C2)c(NC)c1C(N)=O
InChIInChI=1S/C13H17F2N5O2/c1-3-9-10(11(16)21)12(17-2)20(19-9)8-4-7(18-5-8)6-22-13(14)15/h1,7-8,13,17-18H,4-6H2,2H3,(H2,16,21)/t7-,8+/m1/s1
InChIKeyHUVARTFWXOZQCT-SFYZADRCSA-N
XLogP0.15
TPSA94.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,5R)-5-(difluoromethoxymethyl)pyrrolidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide?
The IUPAC name of 1-[(3S,5R)-5-(difluoromethoxymethyl)pyrrolidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide (CID 162381884) is 1-[(3S,5R)-5-(difluoromethoxymethyl)pyrrolidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(3S,5R)-5-(difluoromethoxymethyl)pyrrolidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide?
The canonical SMILES for 1-[(3S,5R)-5-(difluoromethoxymethyl)pyrrolidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide is C#Cc1nn([C@@H]2CN[C@@H](COC(F)F)C2)c(NC)c1C(N)=O.
What is the InChIKey of 1-[(3S,5R)-5-(difluoromethoxymethyl)pyrrolidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide?
The InChIKey is HUVARTFWXOZQCT-SFYZADRCSA-N. The full InChI is InChI=1S/C13H17F2N5O2/c1-3-9-10(11(16)21)12(17-2)20(19-9)8-4-7(18-5-8)6-22-13(14)15/h1,7-8,13,17-18H,4-6H2,2H3,(H2,16,21)/t7-,8+/m1/s1.
What are the key properties of 1-[(3S,5R)-5-(difluoromethoxymethyl)pyrrolidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide?
1-[(3S,5R)-5-(difluoromethoxymethyl)pyrrolidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide has a molecular weight of 313.31 g/mol, XLogP of 0.15, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,5R)-5-(difluoromethoxymethyl)pyrrolidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide is sourced from PubChem (CID 162381884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).