(3S,4S)-1-[(1-phenylpyrazol-4-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide

C16H17F3N4O — CID 120942837

IUPAC(3S,4S)-1-[(1-phenylpyrazol-4-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESNC(=O)[C@@H]1CN(Cc2cnn(-c3ccccc3)c2)C[C@H]1C(F)(F)F
InChIInChI=1S/C16H17F3N4O/c17-16(18,19)14-10-22(9-13(14)15(20)24)7-11-6-21-23(8-11)12-4-2-1-3-5-12/h1-6,8,13-14H,7,9-10H2,(H2,20,24)/t13-,14-/m1/s1
InChIKeyBDPSTTQZGYDPIN-ZIAGYGMSSA-N
MW338.33 g/mol
LogP1.97
Rot. Bonds4

About (3S,4S)-1-[(1-phenylpyrazol-4-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide

(3S,4S)-1-[(1-phenylpyrazol-4-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide (PubChem CID 120942837) has the molecular formula C16H17F3N4O and a molecular weight of 338.33 g/mol. Its IUPAC name is (3S,4S)-1-[(1-phenylpyrazol-4-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-[(1-phenylpyrazol-4-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
PubChem CID120942837
Molecular FormulaC16H17F3N4O
Molecular Weight338.33 g/mol
Exact Mass338.14
IUPAC Name(3S,4S)-1-[(1-phenylpyrazol-4-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESNC(=O)[C@@H]1CN(Cc2cnn(-c3ccccc3)c2)C[C@H]1C(F)(F)F
InChIInChI=1S/C16H17F3N4O/c17-16(18,19)14-10-22(9-13(14)15(20)24)7-11-6-21-23(8-11)12-4-2-1-3-5-12/h1-6,8,13-14H,7,9-10H2,(H2,20,24)/t13-,14-/m1/s1
InChIKeyBDPSTTQZGYDPIN-ZIAGYGMSSA-N
XLogP1.97
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122045477
(3S,4S)-1-[2-(1-phenylpyrazol-4-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951779
(3S,4S)-1-[(3-chlorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 120942836
(3S,4S)-4-(trifluoromethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 120942811
2-[4-[(1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]acetic acid
CID 119135361
(3S,4S)-1-[(1-phenylpyrazol-3-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120954532
1-[(1-phenylpyrazol-4-yl)methyl]pyrazole-4-carboxylic acid
CID 43565278
(3S,4S)-N-(2-amino-2-oxoethyl)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 120963180
4-[[3-(2-methoxyphenoxy)azetidin-1-yl]methyl]-1-phenylpyrazole
CID 56915280
(1R,5S)-N-[(1-methylpyrazol-4-yl)methyl]-3-[(1-phenylpyrazol-4-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
CID 56912386
2-[1-[(1-phenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]ethanol
CID 115648302
2-cyclopropyl-2-methyl-3-(1-phenylpyrazol-4-yl)propanoic acid
CID 83148012

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(1-phenylpyrazol-4-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-[(1-phenylpyrazol-4-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide (CID 120942837) is (3S,4S)-1-[(1-phenylpyrazol-4-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-[(1-phenylpyrazol-4-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-[(1-phenylpyrazol-4-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide is NC(=O)[C@@H]1CN(Cc2cnn(-c3ccccc3)c2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-[(1-phenylpyrazol-4-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The InChIKey is BDPSTTQZGYDPIN-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H17F3N4O/c17-16(18,19)14-10-22(9-13(14)15(20)24)7-11-6-21-23(8-11)12-4-2-1-3-5-12/h1-6,8,13-14H,7,9-10H2,(H2,20,24)/t13-,14-/m1/s1.
What are the key properties of (3S,4S)-1-[(1-phenylpyrazol-4-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
(3S,4S)-1-[(1-phenylpyrazol-4-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide has a molecular weight of 338.33 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(1-phenylpyrazol-4-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 120942837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).