N-(3-benzyl-4-methoxyphenyl)-1-butyl-5-chloro-3-methylpyrazole-4-carboxamide

C23H26ClN3O2 — CID 24571197

IUPACN-(3-benzyl-4-methoxyphenyl)-1-butyl-5-chloro-3-methylpyrazole-4-carboxamide
SMILESCCCCn1nc(C)c(C(=O)Nc2ccc(OC)c(Cc3ccccc3)c2)c1Cl
InChIInChI=1S/C23H26ClN3O2/c1-4-5-13-27-22(24)21(16(2)26-27)23(28)25-19-11-12-20(29-3)18(15-19)14-17-9-7-6-8-10-17/h6-12,15H,4-5,13-14H2,1-3H3,(H,25,28)
InChIKeyRBQUMXAOADCOHF-UHFFFAOYSA-N
MW411.93 g/mol
LogP5.50
Rot. Bonds8

About N-(3-benzyl-4-methoxyphenyl)-1-butyl-5-chloro-3-methylpyrazole-4-carboxamide

N-(3-benzyl-4-methoxyphenyl)-1-butyl-5-chloro-3-methylpyrazole-4-carboxamide (PubChem CID 24571197) has the molecular formula C23H26ClN3O2 and a molecular weight of 411.93 g/mol. Its IUPAC name is N-(3-benzyl-4-methoxyphenyl)-1-butyl-5-chloro-3-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-benzyl-4-methoxyphenyl)-1-butyl-5-chloro-3-methylpyrazole-4-carboxamide
PubChem CID24571197
Molecular FormulaC23H26ClN3O2
Molecular Weight411.93 g/mol
Exact Mass411.17
IUPAC NameN-(3-benzyl-4-methoxyphenyl)-1-butyl-5-chloro-3-methylpyrazole-4-carboxamide
SMILESCCCCn1nc(C)c(C(=O)Nc2ccc(OC)c(Cc3ccccc3)c2)c1Cl
InChIInChI=1S/C23H26ClN3O2/c1-4-5-13-27-22(24)21(16(2)26-27)23(28)25-19-11-12-20(29-3)18(15-19)14-17-9-7-6-8-10-17/h6-12,15H,4-5,13-14H2,1-3H3,(H,25,28)
InChIKeyRBQUMXAOADCOHF-UHFFFAOYSA-N
XLogP5.50
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.93
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-butyl-5-chloro-3-methyl-N-(3-methylphenyl)pyrazole-4-carboxamide
CID 9038891
N-[3-benzyl-4-(difluoromethoxy)phenyl]-5-chloro-1,3-dimethylpyrazole-4-carboxamide
CID 24612450
N-(3-benzyl-4-methoxyphenyl)pentanamide
CID 18128166
1-butyl-5-chloro-3-methyl-N-[4-methyl-3-(methylsulfamoyl)phenyl]pyrazole-4-carboxamide
CID 9479377
1-butyl-5-chloro-3-methyl-N-(3-methylsulfonylphenyl)pyrazole-4-carboxamide
CID 9071947
1-butyl-5-chloro-N-(3-ethynylphenyl)-3-methylpyrazole-4-carboxamide
CID 24632299
1-benzyl-5-chloro-3-methyl-N-(4-propylphenyl)pyrazole-4-carboxamide
CID 9225352
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 7978547
5-chloro-1-[(2-chlorophenyl)methyl]-N-[3-(difluoromethoxy)-4-methoxyphenyl]-3-methylpyrazole-4-carboxamide
CID 55540034
1-benzyl-5-chloro-N-(4-ethoxyphenyl)-3-methylpyrazole-4-carboxamide
CID 2489518
1-benzyl-5-chloro-N-(4-chloro-3-fluorophenyl)-3-methylpyrazole-4-carboxamide
CID 55796545
ethyl 4-[(3-benzyl-4-methoxyphenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 24533184

Frequently Asked Questions

What is the IUPAC name of N-(3-benzyl-4-methoxyphenyl)-1-butyl-5-chloro-3-methylpyrazole-4-carboxamide?
The IUPAC name of N-(3-benzyl-4-methoxyphenyl)-1-butyl-5-chloro-3-methylpyrazole-4-carboxamide (CID 24571197) is N-(3-benzyl-4-methoxyphenyl)-1-butyl-5-chloro-3-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-(3-benzyl-4-methoxyphenyl)-1-butyl-5-chloro-3-methylpyrazole-4-carboxamide?
The canonical SMILES for N-(3-benzyl-4-methoxyphenyl)-1-butyl-5-chloro-3-methylpyrazole-4-carboxamide is CCCCn1nc(C)c(C(=O)Nc2ccc(OC)c(Cc3ccccc3)c2)c1Cl.
What is the InChIKey of N-(3-benzyl-4-methoxyphenyl)-1-butyl-5-chloro-3-methylpyrazole-4-carboxamide?
The InChIKey is RBQUMXAOADCOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O2/c1-4-5-13-27-22(24)21(16(2)26-27)23(28)25-19-11-12-20(29-3)18(15-19)14-17-9-7-6-8-10-17/h6-12,15H,4-5,13-14H2,1-3H3,(H,25,28).
What are the key properties of N-(3-benzyl-4-methoxyphenyl)-1-butyl-5-chloro-3-methylpyrazole-4-carboxamide?
N-(3-benzyl-4-methoxyphenyl)-1-butyl-5-chloro-3-methylpyrazole-4-carboxamide has a molecular weight of 411.93 g/mol, XLogP of 5.50, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-benzyl-4-methoxyphenyl)-1-butyl-5-chloro-3-methylpyrazole-4-carboxamide is sourced from PubChem (CID 24571197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).