(3S,4S)-1-(3-amino-4-chloro-1H-pyrazole-5-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid

C12H15ClN4O3 — CID 72918920

IUPAC(3S,4S)-1-(3-amino-4-chloro-1H-pyrazole-5-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
SMILESNc1n[nH]c(C(=O)N2C[C@@H](C(=O)O)[C@H](C3CC3)C2)c1Cl
InChIInChI=1S/C12H15ClN4O3/c13-8-9(15-16-10(8)14)11(18)17-3-6(5-1-2-5)7(4-17)12(19)20/h5-7H,1-4H2,(H,19,20)(H3,14,15,16)/t6-,7+/m0/s1
InChIKeyYYXLMIRQJLFILX-NKWVEPMBSA-N
MW298.73 g/mol
LogP0.83
Rot. Bonds3

About (3S,4S)-1-(3-amino-4-chloro-1H-pyrazole-5-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid

(3S,4S)-1-(3-amino-4-chloro-1H-pyrazole-5-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid (PubChem CID 72918920) has the molecular formula C12H15ClN4O3 and a molecular weight of 298.73 g/mol. Its IUPAC name is (3S,4S)-1-(3-amino-4-chloro-1H-pyrazole-5-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(3-amino-4-chloro-1H-pyrazole-5-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
PubChem CID72918920
Molecular FormulaC12H15ClN4O3
Molecular Weight298.73 g/mol
Exact Mass298.08
IUPAC Name(3S,4S)-1-(3-amino-4-chloro-1H-pyrazole-5-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
SMILESNc1n[nH]c(C(=O)N2C[C@@H](C(=O)O)[C@H](C3CC3)C2)c1Cl
InChIInChI=1S/C12H15ClN4O3/c13-8-9(15-16-10(8)14)11(18)17-3-6(5-1-2-5)7(4-17)12(19)20/h5-7H,1-4H2,(H,19,20)(H3,14,15,16)/t6-,7+/m0/s1
InChIKeyYYXLMIRQJLFILX-NKWVEPMBSA-N
XLogP0.83
TPSA112.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(3-amino-4-chloro-1H-pyrazole-5-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(3-amino-4-chloro-1H-pyrazole-5-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid (CID 72918920) is (3S,4S)-1-(3-amino-4-chloro-1H-pyrazole-5-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(3-amino-4-chloro-1H-pyrazole-5-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(3-amino-4-chloro-1H-pyrazole-5-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid is Nc1n[nH]c(C(=O)N2C[C@@H](C(=O)O)[C@H](C3CC3)C2)c1Cl.
What is the InChIKey of (3S,4S)-1-(3-amino-4-chloro-1H-pyrazole-5-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid?
The InChIKey is YYXLMIRQJLFILX-NKWVEPMBSA-N. The full InChI is InChI=1S/C12H15ClN4O3/c13-8-9(15-16-10(8)14)11(18)17-3-6(5-1-2-5)7(4-17)12(19)20/h5-7H,1-4H2,(H,19,20)(H3,14,15,16)/t6-,7+/m0/s1.
What are the key properties of (3S,4S)-1-(3-amino-4-chloro-1H-pyrazole-5-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-(3-amino-4-chloro-1H-pyrazole-5-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid has a molecular weight of 298.73 g/mol, XLogP of 0.83, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(3-amino-4-chloro-1H-pyrazole-5-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 72918920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).