N-benzyl-4-chloro-1-(4-methylphenyl)pyrazole-5-carboxamide

C18H16ClN3O — CID 1484432

IUPACN-benzyl-4-chloro-1-(4-methylphenyl)pyrazole-5-carboxamide
SMILESCc1ccc(-n2ncc(Cl)c2C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C18H16ClN3O/c1-13-7-9-15(10-8-13)22-17(16(19)12-21-22)18(23)20-11-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H,20,23)
InChIKeyGXMJEEPOKKEOFX-UHFFFAOYSA-N
MW325.80 g/mol
LogP3.76
Rot. Bonds4

About N-benzyl-4-chloro-1-(4-methylphenyl)pyrazole-5-carboxamide

N-benzyl-4-chloro-1-(4-methylphenyl)pyrazole-5-carboxamide (PubChem CID 1484432) has the molecular formula C18H16ClN3O and a molecular weight of 325.80 g/mol. Its IUPAC name is N-benzyl-4-chloro-1-(4-methylphenyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-chloro-1-(4-methylphenyl)pyrazole-5-carboxamide
PubChem CID1484432
Molecular FormulaC18H16ClN3O
Molecular Weight325.80 g/mol
Exact Mass325.10
IUPAC NameN-benzyl-4-chloro-1-(4-methylphenyl)pyrazole-5-carboxamide
SMILESCc1ccc(-n2ncc(Cl)c2C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C18H16ClN3O/c1-13-7-9-15(10-8-13)22-17(16(19)12-21-22)18(23)20-11-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H,20,23)
InChIKeyGXMJEEPOKKEOFX-UHFFFAOYSA-N
XLogP3.76
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-chloro-1-(4-methylphenyl)pyrazole-5-carboxamide?
The IUPAC name of N-benzyl-4-chloro-1-(4-methylphenyl)pyrazole-5-carboxamide (CID 1484432) is N-benzyl-4-chloro-1-(4-methylphenyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-benzyl-4-chloro-1-(4-methylphenyl)pyrazole-5-carboxamide?
The canonical SMILES for N-benzyl-4-chloro-1-(4-methylphenyl)pyrazole-5-carboxamide is Cc1ccc(-n2ncc(Cl)c2C(=O)NCc2ccccc2)cc1.
What is the InChIKey of N-benzyl-4-chloro-1-(4-methylphenyl)pyrazole-5-carboxamide?
The InChIKey is GXMJEEPOKKEOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O/c1-13-7-9-15(10-8-13)22-17(16(19)12-21-22)18(23)20-11-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H,20,23).
What are the key properties of N-benzyl-4-chloro-1-(4-methylphenyl)pyrazole-5-carboxamide?
N-benzyl-4-chloro-1-(4-methylphenyl)pyrazole-5-carboxamide has a molecular weight of 325.80 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-chloro-1-(4-methylphenyl)pyrazole-5-carboxamide is sourced from PubChem (CID 1484432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).