(3S,4S)-1-[(1-butan-2-yl-5-methylpyrazol-3-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C15H21F3N4O3 — CID 122088866

IUPAC(3S,4S)-1-[(1-butan-2-yl-5-methylpyrazol-3-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCC(C)n1nc(NC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)cc1C
InChIInChI=1S/C15H21F3N4O3/c1-4-8(2)22-9(3)5-12(20-22)19-14(25)21-6-10(13(23)24)11(7-21)15(16,17)18/h5,8,10-11H,4,6-7H2,1-3H3,(H,23,24)(H,19,20,25)/t8?,10-,11-/m1/s1
InChIKeyTXMQXEIAFLJEPY-GUJYYOPSSA-N
MW362.35 g/mol
LogP2.89
Rot. Bonds4

About (3S,4S)-1-[(1-butan-2-yl-5-methylpyrazol-3-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[(1-butan-2-yl-5-methylpyrazol-3-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122088866) has the molecular formula C15H21F3N4O3 and a molecular weight of 362.35 g/mol. Its IUPAC name is (3S,4S)-1-[(1-butan-2-yl-5-methylpyrazol-3-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[(1-butan-2-yl-5-methylpyrazol-3-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122088866
Molecular FormulaC15H21F3N4O3
Molecular Weight362.35 g/mol
Exact Mass362.16
IUPAC Name(3S,4S)-1-[(1-butan-2-yl-5-methylpyrazol-3-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCC(C)n1nc(NC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)cc1C
InChIInChI=1S/C15H21F3N4O3/c1-4-8(2)22-9(3)5-12(20-22)19-14(25)21-6-10(13(23)24)11(7-21)15(16,17)18/h5,8,10-11H,4,6-7H2,1-3H3,(H,23,24)(H,19,20,25)/t8?,10-,11-/m1/s1
InChIKeyTXMQXEIAFLJEPY-GUJYYOPSSA-N
XLogP2.89
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(1-butan-2-yl-5-methylpyrazol-3-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[(1-butan-2-yl-5-methylpyrazol-3-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122088866) is (3S,4S)-1-[(1-butan-2-yl-5-methylpyrazol-3-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[(1-butan-2-yl-5-methylpyrazol-3-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[(1-butan-2-yl-5-methylpyrazol-3-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CCC(C)n1nc(NC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)cc1C.
What is the InChIKey of (3S,4S)-1-[(1-butan-2-yl-5-methylpyrazol-3-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is TXMQXEIAFLJEPY-GUJYYOPSSA-N. The full InChI is InChI=1S/C15H21F3N4O3/c1-4-8(2)22-9(3)5-12(20-22)19-14(25)21-6-10(13(23)24)11(7-21)15(16,17)18/h5,8,10-11H,4,6-7H2,1-3H3,(H,23,24)(H,19,20,25)/t8?,10-,11-/m1/s1.
What are the key properties of (3S,4S)-1-[(1-butan-2-yl-5-methylpyrazol-3-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[(1-butan-2-yl-5-methylpyrazol-3-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 362.35 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(1-butan-2-yl-5-methylpyrazol-3-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122088866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).