N-(4-benzoylphenyl)-1-methyl-3-propylpyrazole-5-carboxamide

C21H21N3O2 — CID 850775

IUPACN-(4-benzoylphenyl)-1-methyl-3-propylpyrazole-5-carboxamide
SMILESCCCc1cc(C(=O)Nc2ccc(C(=O)c3ccccc3)cc2)n(C)n1
InChIInChI=1S/C21H21N3O2/c1-3-7-18-14-19(24(2)23-18)21(26)22-17-12-10-16(11-13-17)20(25)15-8-5-4-6-9-15/h4-6,8-14H,3,7H2,1-2H3,(H,22,26)
InChIKeyKYXHAOOESIPCBI-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.86
Rot. Bonds6

About N-(4-benzoylphenyl)-1-methyl-3-propylpyrazole-5-carboxamide

N-(4-benzoylphenyl)-1-methyl-3-propylpyrazole-5-carboxamide (PubChem CID 850775) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is N-(4-benzoylphenyl)-1-methyl-3-propylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-benzoylphenyl)-1-methyl-3-propylpyrazole-5-carboxamide
PubChem CID850775
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC NameN-(4-benzoylphenyl)-1-methyl-3-propylpyrazole-5-carboxamide
SMILESCCCc1cc(C(=O)Nc2ccc(C(=O)c3ccccc3)cc2)n(C)n1
InChIInChI=1S/C21H21N3O2/c1-3-7-18-14-19(24(2)23-18)21(26)22-17-12-10-16(11-13-17)20(25)15-8-5-4-6-9-15/h4-6,8-14H,3,7H2,1-2H3,(H,22,26)
InChIKeyKYXHAOOESIPCBI-UHFFFAOYSA-N
XLogP3.86
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-benzoylphenyl)-1-methyl-3-propylpyrazole-5-carboxamide?
The IUPAC name of N-(4-benzoylphenyl)-1-methyl-3-propylpyrazole-5-carboxamide (CID 850775) is N-(4-benzoylphenyl)-1-methyl-3-propylpyrazole-5-carboxamide.
What is the SMILES notation for N-(4-benzoylphenyl)-1-methyl-3-propylpyrazole-5-carboxamide?
The canonical SMILES for N-(4-benzoylphenyl)-1-methyl-3-propylpyrazole-5-carboxamide is CCCc1cc(C(=O)Nc2ccc(C(=O)c3ccccc3)cc2)n(C)n1.
What is the InChIKey of N-(4-benzoylphenyl)-1-methyl-3-propylpyrazole-5-carboxamide?
The InChIKey is KYXHAOOESIPCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-3-7-18-14-19(24(2)23-18)21(26)22-17-12-10-16(11-13-17)20(25)15-8-5-4-6-9-15/h4-6,8-14H,3,7H2,1-2H3,(H,22,26).
What are the key properties of N-(4-benzoylphenyl)-1-methyl-3-propylpyrazole-5-carboxamide?
N-(4-benzoylphenyl)-1-methyl-3-propylpyrazole-5-carboxamide has a molecular weight of 347.42 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-benzoylphenyl)-1-methyl-3-propylpyrazole-5-carboxamide is sourced from PubChem (CID 850775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).