(3S,4S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide

C13H18ClF3N4O — CID 154756985

IUPAC(3S,4S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESCCc1nn(C)c(Cl)c1CN1C[C@@H](C(F)(F)F)[C@H](C(N)=O)C1
InChIInChI=1S/C13H18ClF3N4O/c1-3-10-8(11(14)20(2)19-10)5-21-4-7(12(18)22)9(6-21)13(15,16)17/h7,9H,3-6H2,1-2H3,(H2,18,22)/t7-,9-/m1/s1
InChIKeyVIVPOIHFHNJCTP-VXNVDRBHSA-N
MW338.76 g/mol
LogP1.73
Rot. Bonds4

About (3S,4S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide

(3S,4S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide (PubChem CID 154756985) has the molecular formula C13H18ClF3N4O and a molecular weight of 338.76 g/mol. Its IUPAC name is (3S,4S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
PubChem CID154756985
Molecular FormulaC13H18ClF3N4O
Molecular Weight338.76 g/mol
Exact Mass338.11
IUPAC Name(3S,4S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESCCc1nn(C)c(Cl)c1CN1C[C@@H](C(F)(F)F)[C@H](C(N)=O)C1
InChIInChI=1S/C13H18ClF3N4O/c1-3-10-8(11(14)20(2)19-10)5-21-4-7(12(18)22)9(6-21)13(15,16)17/h7,9H,3-6H2,1-2H3,(H2,18,22)/t7-,9-/m1/s1
InChIKeyVIVPOIHFHNJCTP-VXNVDRBHSA-N
XLogP1.73
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.76
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid
CID 166599010
(3S,4S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-methylpyrrolidine-3-carboxamide;hydroiodide
CID 128982989
(3S,4S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-(hydroxymethyl)piperidin-3-ol
CID 133125735
(3S,4S)-1-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 120951158
2-[1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]azetidin-3-yl]pyridine
CID 91836527
(3S,4S)-1-[(3-chlorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 120942836
(3R,4S)-1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-4-(1,5-dimethylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 167752897
(3S,4S)-1-[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 120951876
N-[(3R,4S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-3-hydroxypropanamide
CID 72887646
(3R,4R)-1-[(2-methylquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 166238281
(3S,4S)-1-[2-(4-methylpiperidin-1-yl)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 120950751
[(3S,4R)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol
CID 129001695

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide (CID 154756985) is (3S,4S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide is CCc1nn(C)c(Cl)c1CN1C[C@@H](C(F)(F)F)[C@H](C(N)=O)C1.
What is the InChIKey of (3S,4S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The InChIKey is VIVPOIHFHNJCTP-VXNVDRBHSA-N. The full InChI is InChI=1S/C13H18ClF3N4O/c1-3-10-8(11(14)20(2)19-10)5-21-4-7(12(18)22)9(6-21)13(15,16)17/h7,9H,3-6H2,1-2H3,(H2,18,22)/t7-,9-/m1/s1.
What are the key properties of (3S,4S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
(3S,4S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide has a molecular weight of 338.76 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 154756985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).