1-(difluoromethyl)-N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]pyrazole-3-carboxamide

C12H18F2N4O2 — CID 91764169

IUPAC1-(difluoromethyl)-N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]pyrazole-3-carboxamide
SMILESCCO[C@H]1CN(C)C[C@@H]1NC(=O)c1ccn(C(F)F)n1
InChIInChI=1S/C12H18F2N4O2/c1-3-20-10-7-17(2)6-9(10)15-11(19)8-4-5-18(16-8)12(13)14/h4-5,9-10,12H,3,6-7H2,1-2H3,(H,15,19)/t9-,10-/m0/s1
InChIKeySFAXOQPOBKLJNW-UWVGGRQHSA-N
MW288.30 g/mol
LogP0.73
Rot. Bonds5

About 1-(difluoromethyl)-N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]pyrazole-3-carboxamide

1-(difluoromethyl)-N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]pyrazole-3-carboxamide (PubChem CID 91764169) has the molecular formula C12H18F2N4O2 and a molecular weight of 288.30 g/mol. Its IUPAC name is 1-(difluoromethyl)-N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(difluoromethyl)-N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]pyrazole-3-carboxamide
PubChem CID91764169
Molecular FormulaC12H18F2N4O2
Molecular Weight288.30 g/mol
Exact Mass288.14
IUPAC Name1-(difluoromethyl)-N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]pyrazole-3-carboxamide
SMILESCCO[C@H]1CN(C)C[C@@H]1NC(=O)c1ccn(C(F)F)n1
InChIInChI=1S/C12H18F2N4O2/c1-3-20-10-7-17(2)6-9(10)15-11(19)8-4-5-18(16-8)12(13)14/h4-5,9-10,12H,3,6-7H2,1-2H3,(H,15,19)/t9-,10-/m0/s1
InChIKeySFAXOQPOBKLJNW-UWVGGRQHSA-N
XLogP0.73
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]pyrazole-3-carboxamide?
The IUPAC name of 1-(difluoromethyl)-N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]pyrazole-3-carboxamide (CID 91764169) is 1-(difluoromethyl)-N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-(difluoromethyl)-N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]pyrazole-3-carboxamide?
The canonical SMILES for 1-(difluoromethyl)-N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]pyrazole-3-carboxamide is CCO[C@H]1CN(C)C[C@@H]1NC(=O)c1ccn(C(F)F)n1.
What is the InChIKey of 1-(difluoromethyl)-N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]pyrazole-3-carboxamide?
The InChIKey is SFAXOQPOBKLJNW-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H18F2N4O2/c1-3-20-10-7-17(2)6-9(10)15-11(19)8-4-5-18(16-8)12(13)14/h4-5,9-10,12H,3,6-7H2,1-2H3,(H,15,19)/t9-,10-/m0/s1.
What are the key properties of 1-(difluoromethyl)-N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]pyrazole-3-carboxamide?
1-(difluoromethyl)-N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]pyrazole-3-carboxamide has a molecular weight of 288.30 g/mol, XLogP of 0.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 91764169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).