(3S,4S)-N-[1-(2-amino-2-oxoethyl)pyrazol-3-yl]-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide

C12H16F3N5O2 — CID 120963447

IUPAC(3S,4S)-N-[1-(2-amino-2-oxoethyl)pyrazol-3-yl]-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESCN1C[C@@H](C(F)(F)F)[C@H](C(=O)Nc2ccn(CC(N)=O)n2)C1
InChIInChI=1S/C12H16F3N5O2/c1-19-4-7(8(5-19)12(13,14)15)11(22)17-10-2-3-20(18-10)6-9(16)21/h2-3,7-8H,4-6H2,1H3,(H2,16,21)(H,17,18,22)/t7-,8-/m1/s1
InChIKeyBDWJTQDJULFKSA-HTQZYQBOSA-N
MW319.29 g/mol
LogP0.05
Rot. Bonds4

About (3S,4S)-N-[1-(2-amino-2-oxoethyl)pyrazol-3-yl]-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide

(3S,4S)-N-[1-(2-amino-2-oxoethyl)pyrazol-3-yl]-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide (PubChem CID 120963447) has the molecular formula C12H16F3N5O2 and a molecular weight of 319.29 g/mol. Its IUPAC name is (3S,4S)-N-[1-(2-amino-2-oxoethyl)pyrazol-3-yl]-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-[1-(2-amino-2-oxoethyl)pyrazol-3-yl]-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide
PubChem CID120963447
Molecular FormulaC12H16F3N5O2
Molecular Weight319.29 g/mol
Exact Mass319.13
IUPAC Name(3S,4S)-N-[1-(2-amino-2-oxoethyl)pyrazol-3-yl]-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESCN1C[C@@H](C(F)(F)F)[C@H](C(=O)Nc2ccn(CC(N)=O)n2)C1
InChIInChI=1S/C12H16F3N5O2/c1-19-4-7(8(5-19)12(13,14)15)11(22)17-10-2-3-20(18-10)6-9(16)21/h2-3,7-8H,4-6H2,1H3,(H2,16,21)(H,17,18,22)/t7-,8-/m1/s1
InChIKeyBDWJTQDJULFKSA-HTQZYQBOSA-N
XLogP0.05
TPSA93.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.29
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-[1-(2-amino-2-oxoethyl)pyrazol-3-yl]-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-N-[1-(2-amino-2-oxoethyl)pyrazol-3-yl]-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide (CID 120963447) is (3S,4S)-N-[1-(2-amino-2-oxoethyl)pyrazol-3-yl]-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-N-[1-(2-amino-2-oxoethyl)pyrazol-3-yl]-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-N-[1-(2-amino-2-oxoethyl)pyrazol-3-yl]-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide is CN1C[C@@H](C(F)(F)F)[C@H](C(=O)Nc2ccn(CC(N)=O)n2)C1.
What is the InChIKey of (3S,4S)-N-[1-(2-amino-2-oxoethyl)pyrazol-3-yl]-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The InChIKey is BDWJTQDJULFKSA-HTQZYQBOSA-N. The full InChI is InChI=1S/C12H16F3N5O2/c1-19-4-7(8(5-19)12(13,14)15)11(22)17-10-2-3-20(18-10)6-9(16)21/h2-3,7-8H,4-6H2,1H3,(H2,16,21)(H,17,18,22)/t7-,8-/m1/s1.
What are the key properties of (3S,4S)-N-[1-(2-amino-2-oxoethyl)pyrazol-3-yl]-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
(3S,4S)-N-[1-(2-amino-2-oxoethyl)pyrazol-3-yl]-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide has a molecular weight of 319.29 g/mol, XLogP of 0.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-[1-(2-amino-2-oxoethyl)pyrazol-3-yl]-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 120963447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).