(3S,4S)-1-(5-methyl-1H-pyrazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide

C11H13F3N4O2 — CID 120963637

IUPAC(3S,4S)-1-(5-methyl-1H-pyrazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESCc1[nH]ncc1C(=O)N1C[C@@H](C(F)(F)F)[C@H](C(N)=O)C1
InChIInChI=1S/C11H13F3N4O2/c1-5-6(2-16-17-5)10(20)18-3-7(9(15)19)8(4-18)11(12,13)14/h2,7-8H,3-4H2,1H3,(H2,15,19)(H,16,17)/t7-,8-/m1/s1
InChIKeyZRLZMBGSTQCYGO-HTQZYQBOSA-N
MW290.25 g/mol
LogP0.45
Rot. Bonds2

About (3S,4S)-1-(5-methyl-1H-pyrazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide

(3S,4S)-1-(5-methyl-1H-pyrazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide (PubChem CID 120963637) has the molecular formula C11H13F3N4O2 and a molecular weight of 290.25 g/mol. Its IUPAC name is (3S,4S)-1-(5-methyl-1H-pyrazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-(5-methyl-1H-pyrazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
PubChem CID120963637
Molecular FormulaC11H13F3N4O2
Molecular Weight290.25 g/mol
Exact Mass290.10
IUPAC Name(3S,4S)-1-(5-methyl-1H-pyrazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESCc1[nH]ncc1C(=O)N1C[C@@H](C(F)(F)F)[C@H](C(N)=O)C1
InChIInChI=1S/C11H13F3N4O2/c1-5-6(2-16-17-5)10(20)18-3-7(9(15)19)8(4-18)11(12,13)14/h2,7-8H,3-4H2,1H3,(H2,15,19)(H,16,17)/t7-,8-/m1/s1
InChIKeyZRLZMBGSTQCYGO-HTQZYQBOSA-N
XLogP0.45
TPSA92.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.25
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(5-methyl-1H-pyrazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-(5-methyl-1H-pyrazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide (CID 120963637) is (3S,4S)-1-(5-methyl-1H-pyrazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-(5-methyl-1H-pyrazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-(5-methyl-1H-pyrazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide is Cc1[nH]ncc1C(=O)N1C[C@@H](C(F)(F)F)[C@H](C(N)=O)C1.
What is the InChIKey of (3S,4S)-1-(5-methyl-1H-pyrazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The InChIKey is ZRLZMBGSTQCYGO-HTQZYQBOSA-N. The full InChI is InChI=1S/C11H13F3N4O2/c1-5-6(2-16-17-5)10(20)18-3-7(9(15)19)8(4-18)11(12,13)14/h2,7-8H,3-4H2,1H3,(H2,15,19)(H,16,17)/t7-,8-/m1/s1.
What are the key properties of (3S,4S)-1-(5-methyl-1H-pyrazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
(3S,4S)-1-(5-methyl-1H-pyrazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide has a molecular weight of 290.25 g/mol, XLogP of 0.45, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(5-methyl-1H-pyrazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 120963637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).