(3S)-N-(1-methylpyrazol-3-yl)-5-oxo-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolidine-3-carboxamide

C14H15F3N6O2 — CID 100829431

IUPAC(3S)-N-(1-methylpyrazol-3-yl)-5-oxo-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolidine-3-carboxamide
SMILESCn1ccc(NC(=O)[C@H]2CC(=O)N(c3cnn(CC(F)(F)F)c3)C2)n1
InChIInChI=1S/C14H15F3N6O2/c1-21-3-2-11(20-21)19-13(25)9-4-12(24)23(6-9)10-5-18-22(7-10)8-14(15,16)17/h2-3,5,7,9H,4,6,8H2,1H3,(H,19,20,25)/t9-/m0/s1
InChIKeyCEMCOVDJPJOBCO-VIFPVBQESA-N
MW356.31 g/mol
LogP1.17
Rot. Bonds4

About (3S)-N-(1-methylpyrazol-3-yl)-5-oxo-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolidine-3-carboxamide

(3S)-N-(1-methylpyrazol-3-yl)-5-oxo-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolidine-3-carboxamide (PubChem CID 100829431) has the molecular formula C14H15F3N6O2 and a molecular weight of 356.31 g/mol. Its IUPAC name is (3S)-N-(1-methylpyrazol-3-yl)-5-oxo-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(1-methylpyrazol-3-yl)-5-oxo-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolidine-3-carboxamide
PubChem CID100829431
Molecular FormulaC14H15F3N6O2
Molecular Weight356.31 g/mol
Exact Mass356.12
IUPAC Name(3S)-N-(1-methylpyrazol-3-yl)-5-oxo-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolidine-3-carboxamide
SMILESCn1ccc(NC(=O)[C@H]2CC(=O)N(c3cnn(CC(F)(F)F)c3)C2)n1
InChIInChI=1S/C14H15F3N6O2/c1-21-3-2-11(20-21)19-13(25)9-4-12(24)23(6-9)10-5-18-22(7-10)8-14(15,16)17/h2-3,5,7,9H,4,6,8H2,1H3,(H,19,20,25)/t9-/m0/s1
InChIKeyCEMCOVDJPJOBCO-VIFPVBQESA-N
XLogP1.17
TPSA85.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.31
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-(1-methylpyrazol-3-yl)-5-oxo-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-(1-methylpyrazol-3-yl)-5-oxo-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolidine-3-carboxamide (CID 100829431) is (3S)-N-(1-methylpyrazol-3-yl)-5-oxo-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(1-methylpyrazol-3-yl)-5-oxo-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-(1-methylpyrazol-3-yl)-5-oxo-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolidine-3-carboxamide is Cn1ccc(NC(=O)[C@H]2CC(=O)N(c3cnn(CC(F)(F)F)c3)C2)n1.
What is the InChIKey of (3S)-N-(1-methylpyrazol-3-yl)-5-oxo-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolidine-3-carboxamide?
The InChIKey is CEMCOVDJPJOBCO-VIFPVBQESA-N. The full InChI is InChI=1S/C14H15F3N6O2/c1-21-3-2-11(20-21)19-13(25)9-4-12(24)23(6-9)10-5-18-22(7-10)8-14(15,16)17/h2-3,5,7,9H,4,6,8H2,1H3,(H,19,20,25)/t9-/m0/s1.
What are the key properties of (3S)-N-(1-methylpyrazol-3-yl)-5-oxo-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolidine-3-carboxamide?
(3S)-N-(1-methylpyrazol-3-yl)-5-oxo-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolidine-3-carboxamide has a molecular weight of 356.31 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(1-methylpyrazol-3-yl)-5-oxo-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 100829431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).