(3S,4S)-3-(hydroxymethyl)-N-[1-(1,3-thiazol-2-yl)pyrazol-3-yl]-4-(trifluoromethyl)pyrrolidine-1-carboxamide

C13H14F3N5O2S — CID 154844053

IUPAC(3S,4S)-3-(hydroxymethyl)-N-[1-(1,3-thiazol-2-yl)pyrazol-3-yl]-4-(trifluoromethyl)pyrrolidine-1-carboxamide
SMILESO=C(Nc1ccn(-c2nccs2)n1)N1C[C@@H](CO)[C@H](C(F)(F)F)C1
InChIInChI=1S/C13H14F3N5O2S/c14-13(15,16)9-6-20(5-8(9)7-22)11(23)18-10-1-3-21(19-10)12-17-2-4-24-12/h1-4,8-9,22H,5-7H2,(H,18,19,23)/t8-,9+/m0/s1
InChIKeyBCRBSBRDTWLTNZ-DTWKUNHWSA-N
MW361.35 g/mol
LogP1.96
Rot. Bonds3

About (3S,4S)-3-(hydroxymethyl)-N-[1-(1,3-thiazol-2-yl)pyrazol-3-yl]-4-(trifluoromethyl)pyrrolidine-1-carboxamide

(3S,4S)-3-(hydroxymethyl)-N-[1-(1,3-thiazol-2-yl)pyrazol-3-yl]-4-(trifluoromethyl)pyrrolidine-1-carboxamide (PubChem CID 154844053) has the molecular formula C13H14F3N5O2S and a molecular weight of 361.35 g/mol. Its IUPAC name is (3S,4S)-3-(hydroxymethyl)-N-[1-(1,3-thiazol-2-yl)pyrazol-3-yl]-4-(trifluoromethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S,4S)-3-(hydroxymethyl)-N-[1-(1,3-thiazol-2-yl)pyrazol-3-yl]-4-(trifluoromethyl)pyrrolidine-1-carboxamide
PubChem CID154844053
Molecular FormulaC13H14F3N5O2S
Molecular Weight361.35 g/mol
Exact Mass361.08
IUPAC Name(3S,4S)-3-(hydroxymethyl)-N-[1-(1,3-thiazol-2-yl)pyrazol-3-yl]-4-(trifluoromethyl)pyrrolidine-1-carboxamide
SMILESO=C(Nc1ccn(-c2nccs2)n1)N1C[C@@H](CO)[C@H](C(F)(F)F)C1
InChIInChI=1S/C13H14F3N5O2S/c14-13(15,16)9-6-20(5-8(9)7-22)11(23)18-10-1-3-21(19-10)12-17-2-4-24-12/h1-4,8-9,22H,5-7H2,(H,18,19,23)/t8-,9+/m0/s1
InChIKeyBCRBSBRDTWLTNZ-DTWKUNHWSA-N
XLogP1.96
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-(hydroxymethyl)-N-[1-(1,3-thiazol-2-yl)pyrazol-3-yl]-4-(trifluoromethyl)pyrrolidine-1-carboxamide?
The IUPAC name of (3S,4S)-3-(hydroxymethyl)-N-[1-(1,3-thiazol-2-yl)pyrazol-3-yl]-4-(trifluoromethyl)pyrrolidine-1-carboxamide (CID 154844053) is (3S,4S)-3-(hydroxymethyl)-N-[1-(1,3-thiazol-2-yl)pyrazol-3-yl]-4-(trifluoromethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S,4S)-3-(hydroxymethyl)-N-[1-(1,3-thiazol-2-yl)pyrazol-3-yl]-4-(trifluoromethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (3S,4S)-3-(hydroxymethyl)-N-[1-(1,3-thiazol-2-yl)pyrazol-3-yl]-4-(trifluoromethyl)pyrrolidine-1-carboxamide is O=C(Nc1ccn(-c2nccs2)n1)N1C[C@@H](CO)[C@H](C(F)(F)F)C1.
What is the InChIKey of (3S,4S)-3-(hydroxymethyl)-N-[1-(1,3-thiazol-2-yl)pyrazol-3-yl]-4-(trifluoromethyl)pyrrolidine-1-carboxamide?
The InChIKey is BCRBSBRDTWLTNZ-DTWKUNHWSA-N. The full InChI is InChI=1S/C13H14F3N5O2S/c14-13(15,16)9-6-20(5-8(9)7-22)11(23)18-10-1-3-21(19-10)12-17-2-4-24-12/h1-4,8-9,22H,5-7H2,(H,18,19,23)/t8-,9+/m0/s1.
What are the key properties of (3S,4S)-3-(hydroxymethyl)-N-[1-(1,3-thiazol-2-yl)pyrazol-3-yl]-4-(trifluoromethyl)pyrrolidine-1-carboxamide?
(3S,4S)-3-(hydroxymethyl)-N-[1-(1,3-thiazol-2-yl)pyrazol-3-yl]-4-(trifluoromethyl)pyrrolidine-1-carboxamide has a molecular weight of 361.35 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-(hydroxymethyl)-N-[1-(1,3-thiazol-2-yl)pyrazol-3-yl]-4-(trifluoromethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 154844053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).