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

C12H16FN5O — CID 162380826

IUPAC3-ethynyl-1-[(3S,5S)-5-(fluoromethyl)pyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
SMILESC#Cc1nn([C@@H]2CN[C@H](CF)C2)c(NC)c1C(N)=O
InChIInChI=1S/C12H16FN5O/c1-3-9-10(11(14)19)12(15-2)18(17-9)8-4-7(5-13)16-6-8/h1,7-8,15-16H,4-6H2,2H3,(H2,14,19)/t7-,8-/m0/s1
InChIKeyYMOVWHMTTHZMBQ-YUMQZZPRSA-N
MW265.29 g/mol
LogP-0.12
Rot. Bonds4

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

3-ethynyl-1-[(3S,5S)-5-(fluoromethyl)pyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide (PubChem CID 162380826) has the molecular formula C12H16FN5O and a molecular weight of 265.29 g/mol. Its IUPAC name is 3-ethynyl-1-[(3S,5S)-5-(fluoromethyl)pyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-ethynyl-1-[(3S,5S)-5-(fluoromethyl)pyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
PubChem CID162380826
Molecular FormulaC12H16FN5O
Molecular Weight265.29 g/mol
Exact Mass265.13
IUPAC Name3-ethynyl-1-[(3S,5S)-5-(fluoromethyl)pyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
SMILESC#Cc1nn([C@@H]2CN[C@H](CF)C2)c(NC)c1C(N)=O
InChIInChI=1S/C12H16FN5O/c1-3-9-10(11(14)19)12(15-2)18(17-9)8-4-7(5-13)16-6-8/h1,7-8,15-16H,4-6H2,2H3,(H2,14,19)/t7-,8-/m0/s1
InChIKeyYMOVWHMTTHZMBQ-YUMQZZPRSA-N
XLogP-0.12
TPSA84.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 5-0.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 3-ethynyl-1-[(3S,5S)-5-(fluoromethyl)pyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?
The IUPAC name of 3-ethynyl-1-[(3S,5S)-5-(fluoromethyl)pyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide (CID 162380826) is 3-ethynyl-1-[(3S,5S)-5-(fluoromethyl)pyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide.
What is the SMILES notation for 3-ethynyl-1-[(3S,5S)-5-(fluoromethyl)pyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?
The canonical SMILES for 3-ethynyl-1-[(3S,5S)-5-(fluoromethyl)pyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide is C#Cc1nn([C@@H]2CN[C@H](CF)C2)c(NC)c1C(N)=O.
What is the InChIKey of 3-ethynyl-1-[(3S,5S)-5-(fluoromethyl)pyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?
The InChIKey is YMOVWHMTTHZMBQ-YUMQZZPRSA-N. The full InChI is InChI=1S/C12H16FN5O/c1-3-9-10(11(14)19)12(15-2)18(17-9)8-4-7(5-13)16-6-8/h1,7-8,15-16H,4-6H2,2H3,(H2,14,19)/t7-,8-/m0/s1.
What are the key properties of 3-ethynyl-1-[(3S,5S)-5-(fluoromethyl)pyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?
3-ethynyl-1-[(3S,5S)-5-(fluoromethyl)pyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide has a molecular weight of 265.29 g/mol, XLogP of -0.12, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-1-[(3S,5S)-5-(fluoromethyl)pyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide is sourced from PubChem (CID 162380826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).