(3R)-3-[(4-chloro-5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]-3-thiophen-2-ylpropanoic acid

C14H14ClN3O3S — CID 97233630

IUPAC(3R)-3-[(4-chloro-5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]-3-thiophen-2-ylpropanoic acid
SMILESO=C(O)C[C@@H](NC(=O)c1n[nH]c(C2CC2)c1Cl)c1cccs1
InChIInChI=1S/C14H14ClN3O3S/c15-11-12(7-3-4-7)17-18-13(11)14(21)16-8(6-10(19)20)9-2-1-5-22-9/h1-2,5,7-8H,3-4,6H2,(H,16,21)(H,17,18)(H,19,20)/t8-/m1/s1
InChIKeyRAYMMKRDQXTXLT-MRVPVSSYSA-N
MW339.80 g/mol
LogP2.95
Rot. Bonds6

About (3R)-3-[(4-chloro-5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]-3-thiophen-2-ylpropanoic acid

(3R)-3-[(4-chloro-5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]-3-thiophen-2-ylpropanoic acid (PubChem CID 97233630) has the molecular formula C14H14ClN3O3S and a molecular weight of 339.80 g/mol. Its IUPAC name is (3R)-3-[(4-chloro-5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]-3-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name(3R)-3-[(4-chloro-5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]-3-thiophen-2-ylpropanoic acid
PubChem CID97233630
Molecular FormulaC14H14ClN3O3S
Molecular Weight339.80 g/mol
Exact Mass339.04
IUPAC Name(3R)-3-[(4-chloro-5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]-3-thiophen-2-ylpropanoic acid
SMILESO=C(O)C[C@@H](NC(=O)c1n[nH]c(C2CC2)c1Cl)c1cccs1
InChIInChI=1S/C14H14ClN3O3S/c15-11-12(7-3-4-7)17-18-13(11)14(21)16-8(6-10(19)20)9-2-1-5-22-9/h1-2,5,7-8H,3-4,6H2,(H,16,21)(H,17,18)(H,19,20)/t8-/m1/s1
InChIKeyRAYMMKRDQXTXLT-MRVPVSSYSA-N
XLogP2.95
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.80
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3R)-3-[(4-chloro-5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]-3-thiophen-2-ylpropanoic acid with MolForge

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Related Compounds

5-cyclopropyl-N-(3-hydroxy-1-thiophen-2-ylpropyl)-1H-pyrazole-4-carboxamide
CID 139007445
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CID 124704765
3-[(2,6-dichloropyridine-3-carbonyl)amino]-3-thiophen-2-ylpropanoic acid
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3-[(3-chloropyridine-4-carbonyl)amino]-3-thiophen-2-ylpropanoic acid
CID 66482357
3-(dicyclopropylmethylamino)-3-thiophen-2-ylpropanoic acid
CID 43727742
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3-[(2-amino-2-methylpropanoyl)amino]-3-thiophen-2-ylpropanoic acid
CID 61266982
3-(2-chloropropanoylamino)-3-thiophen-2-ylpropanoic acid
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CID 45350832
3-[(2-aminobenzoyl)amino]-3-thiophen-2-ylpropanoic acid
CID 61213668
3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)-3-thiophen-2-ylpropanoic acid
CID 43787522

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(4-chloro-5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]-3-thiophen-2-ylpropanoic acid?
The IUPAC name of (3R)-3-[(4-chloro-5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]-3-thiophen-2-ylpropanoic acid (CID 97233630) is (3R)-3-[(4-chloro-5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]-3-thiophen-2-ylpropanoic acid.
What is the SMILES notation for (3R)-3-[(4-chloro-5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]-3-thiophen-2-ylpropanoic acid?
The canonical SMILES for (3R)-3-[(4-chloro-5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]-3-thiophen-2-ylpropanoic acid is O=C(O)C[C@@H](NC(=O)c1n[nH]c(C2CC2)c1Cl)c1cccs1.
What is the InChIKey of (3R)-3-[(4-chloro-5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]-3-thiophen-2-ylpropanoic acid?
The InChIKey is RAYMMKRDQXTXLT-MRVPVSSYSA-N. The full InChI is InChI=1S/C14H14ClN3O3S/c15-11-12(7-3-4-7)17-18-13(11)14(21)16-8(6-10(19)20)9-2-1-5-22-9/h1-2,5,7-8H,3-4,6H2,(H,16,21)(H,17,18)(H,19,20)/t8-/m1/s1.
What are the key properties of (3R)-3-[(4-chloro-5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]-3-thiophen-2-ylpropanoic acid?
(3R)-3-[(4-chloro-5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]-3-thiophen-2-ylpropanoic acid has a molecular weight of 339.80 g/mol, XLogP of 2.95, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(4-chloro-5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]-3-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 97233630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).