5-methyl-N-[(3S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-1H-pyrazole-4-carboxamide

C16H17F3N4O — CID 97214039

IUPAC5-methyl-N-[(3S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-1H-pyrazole-4-carboxamide
SMILESCc1[nH]ncc1C(=O)N[C@H]1CCN(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C16H17F3N4O/c1-10-14(8-20-22-10)15(24)21-12-6-7-23(9-12)13-4-2-11(3-5-13)16(17,18)19/h2-5,8,12H,6-7,9H2,1H3,(H,20,22)(H,21,24)/t12-/m0/s1
InChIKeyFIGRRTIYLUWEDQ-LBPRGKRZSA-N
MW338.33 g/mol
LogP2.75
Rot. Bonds3

About 5-methyl-N-[(3S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-1H-pyrazole-4-carboxamide

5-methyl-N-[(3S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-1H-pyrazole-4-carboxamide (PubChem CID 97214039) has the molecular formula C16H17F3N4O and a molecular weight of 338.33 g/mol. Its IUPAC name is 5-methyl-N-[(3S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[(3S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-1H-pyrazole-4-carboxamide
PubChem CID97214039
Molecular FormulaC16H17F3N4O
Molecular Weight338.33 g/mol
Exact Mass338.14
IUPAC Name5-methyl-N-[(3S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-1H-pyrazole-4-carboxamide
SMILESCc1[nH]ncc1C(=O)N[C@H]1CCN(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C16H17F3N4O/c1-10-14(8-20-22-10)15(24)21-12-6-7-23(9-12)13-4-2-11(3-5-13)16(17,18)19/h2-5,8,12H,6-7,9H2,1H3,(H,20,22)(H,21,24)/t12-/m0/s1
InChIKeyFIGRRTIYLUWEDQ-LBPRGKRZSA-N
XLogP2.75
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[(3S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-methyl-N-[(3S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-1H-pyrazole-4-carboxamide (CID 97214039) is 5-methyl-N-[(3S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-methyl-N-[(3S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-methyl-N-[(3S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-1H-pyrazole-4-carboxamide is Cc1[nH]ncc1C(=O)N[C@H]1CCN(c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 5-methyl-N-[(3S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-1H-pyrazole-4-carboxamide?
The InChIKey is FIGRRTIYLUWEDQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H17F3N4O/c1-10-14(8-20-22-10)15(24)21-12-6-7-23(9-12)13-4-2-11(3-5-13)16(17,18)19/h2-5,8,12H,6-7,9H2,1H3,(H,20,22)(H,21,24)/t12-/m0/s1.
What are the key properties of 5-methyl-N-[(3S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-1H-pyrazole-4-carboxamide?
5-methyl-N-[(3S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-1H-pyrazole-4-carboxamide has a molecular weight of 338.33 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[(3S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 97214039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).