1-benzyl-5-[(2-chlorobenzoyl)amino]pyrazole-4-carboxylate

C18H13ClN3O3- — CID 2452142

IUPAC1-benzyl-5-[(2-chlorobenzoyl)amino]pyrazole-4-carboxylate
SMILESO=C(Nc1c(C(=O)[O-])cnn1Cc1ccccc1)c1ccccc1Cl
InChIInChI=1S/C18H14ClN3O3/c19-15-9-5-4-8-13(15)17(23)21-16-14(18(24)25)10-20-22(16)11-12-6-2-1-3-7-12/h1-10H,11H2,(H,21,23)(H,24,25)/p-1
InChIKeyQVMMGSJCCXDULP-UHFFFAOYSA-M
MW354.77 g/mol
LogP2.20
Rot. Bonds5

About 1-benzyl-5-[(2-chlorobenzoyl)amino]pyrazole-4-carboxylate

1-benzyl-5-[(2-chlorobenzoyl)amino]pyrazole-4-carboxylate (PubChem CID 2452142) has the molecular formula C18H13ClN3O3- and a molecular weight of 354.77 g/mol. Its IUPAC name is 1-benzyl-5-[(2-chlorobenzoyl)amino]pyrazole-4-carboxylate.

Molecular Properties

Compound Name1-benzyl-5-[(2-chlorobenzoyl)amino]pyrazole-4-carboxylate
PubChem CID2452142
Molecular FormulaC18H13ClN3O3-
Molecular Weight354.77 g/mol
Exact Mass354.07
IUPAC Name1-benzyl-5-[(2-chlorobenzoyl)amino]pyrazole-4-carboxylate
SMILESO=C(Nc1c(C(=O)[O-])cnn1Cc1ccccc1)c1ccccc1Cl
InChIInChI=1S/C18H14ClN3O3/c19-15-9-5-4-8-13(15)17(23)21-16-14(18(24)25)10-20-22(16)11-12-6-2-1-3-7-12/h1-10H,11H2,(H,21,23)(H,24,25)/p-1
InChIKeyQVMMGSJCCXDULP-UHFFFAOYSA-M
XLogP2.20
TPSA87.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.77
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-[(2-chlorobenzoyl)amino]pyrazole-4-carboxylate?
The IUPAC name of 1-benzyl-5-[(2-chlorobenzoyl)amino]pyrazole-4-carboxylate (CID 2452142) is 1-benzyl-5-[(2-chlorobenzoyl)amino]pyrazole-4-carboxylate.
What is the SMILES notation for 1-benzyl-5-[(2-chlorobenzoyl)amino]pyrazole-4-carboxylate?
The canonical SMILES for 1-benzyl-5-[(2-chlorobenzoyl)amino]pyrazole-4-carboxylate is O=C(Nc1c(C(=O)[O-])cnn1Cc1ccccc1)c1ccccc1Cl.
What is the InChIKey of 1-benzyl-5-[(2-chlorobenzoyl)amino]pyrazole-4-carboxylate?
The InChIKey is QVMMGSJCCXDULP-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H14ClN3O3/c19-15-9-5-4-8-13(15)17(23)21-16-14(18(24)25)10-20-22(16)11-12-6-2-1-3-7-12/h1-10H,11H2,(H,21,23)(H,24,25)/p-1.
What are the key properties of 1-benzyl-5-[(2-chlorobenzoyl)amino]pyrazole-4-carboxylate?
1-benzyl-5-[(2-chlorobenzoyl)amino]pyrazole-4-carboxylate has a molecular weight of 354.77 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-[(2-chlorobenzoyl)amino]pyrazole-4-carboxylate is sourced from PubChem (CID 2452142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).