N-[3-(4-tert-butylphenyl)-5-methyl-1H-pyrazol-4-yl]-3,4-dichlorobenzamide

C21H21Cl2N3O — CID 42686632

IUPACN-[3-(4-tert-butylphenyl)-5-methyl-1H-pyrazol-4-yl]-3,4-dichlorobenzamide
SMILESCc1[nH]nc(-c2ccc(C(C)(C)C)cc2)c1NC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H21Cl2N3O/c1-12-18(24-20(27)14-7-10-16(22)17(23)11-14)19(26-25-12)13-5-8-15(9-6-13)21(2,3)4/h5-11H,1-4H3,(H,24,27)(H,25,26)
InChIKeyOWOBKVYLUQRHKH-UHFFFAOYSA-N
MW402.33 g/mol
LogP6.24
Rot. Bonds3

About N-[3-(4-tert-butylphenyl)-5-methyl-1H-pyrazol-4-yl]-3,4-dichlorobenzamide

N-[3-(4-tert-butylphenyl)-5-methyl-1H-pyrazol-4-yl]-3,4-dichlorobenzamide (PubChem CID 42686632) has the molecular formula C21H21Cl2N3O and a molecular weight of 402.33 g/mol. Its IUPAC name is N-[3-(4-tert-butylphenyl)-5-methyl-1H-pyrazol-4-yl]-3,4-dichlorobenzamide.

Molecular Properties

Compound NameN-[3-(4-tert-butylphenyl)-5-methyl-1H-pyrazol-4-yl]-3,4-dichlorobenzamide
PubChem CID42686632
Molecular FormulaC21H21Cl2N3O
Molecular Weight402.33 g/mol
Exact Mass401.11
IUPAC NameN-[3-(4-tert-butylphenyl)-5-methyl-1H-pyrazol-4-yl]-3,4-dichlorobenzamide
SMILESCc1[nH]nc(-c2ccc(C(C)(C)C)cc2)c1NC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H21Cl2N3O/c1-12-18(24-20(27)14-7-10-16(22)17(23)11-14)19(26-25-12)13-5-8-15(9-6-13)21(2,3)4/h5-11H,1-4H3,(H,24,27)(H,25,26)
InChIKeyOWOBKVYLUQRHKH-UHFFFAOYSA-N
XLogP6.24
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.33
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3,4-dichloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)benzamide
CID 43399198
3,4-dichloro-N-[5-methyl-3-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]benzamide
CID 42874266
N-(5-methyl-3-phenyl-1H-pyrazol-4-yl)benzamide
CID 14183157
4-fluoro-N-[5-methyl-3-(4-piperidin-1-ylphenyl)-1H-pyrazol-4-yl]benzamide
CID 42686466
N-[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]-4-chloro-3-nitrobenzamide
CID 9246011
4-tert-butyl-N-(2-chloro-6-methylphenyl)benzamide
CID 721211
4-chloro-N-[5-propyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzamide
CID 42686565
3,5-difluoro-N-[3-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]benzamide
CID 42687572
N-(5-methyl-3-phenyl-1H-pyrazol-4-yl)acetamide
CID 10846347
3-chloro-4-hydroxy-N-(5-methyl-1H-pyrazol-3-yl)benzamide
CID 55031730
N-(5-methyl-3-phenyl-1H-pyrazol-4-yl)quinoxaline-2-carboxamide
CID 71418294
N-(5-tert-butyl-1H-pyrazol-3-yl)-4-chloro-3-methylbenzamide
CID 115694776

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-tert-butylphenyl)-5-methyl-1H-pyrazol-4-yl]-3,4-dichlorobenzamide?
The IUPAC name of N-[3-(4-tert-butylphenyl)-5-methyl-1H-pyrazol-4-yl]-3,4-dichlorobenzamide (CID 42686632) is N-[3-(4-tert-butylphenyl)-5-methyl-1H-pyrazol-4-yl]-3,4-dichlorobenzamide.
What is the SMILES notation for N-[3-(4-tert-butylphenyl)-5-methyl-1H-pyrazol-4-yl]-3,4-dichlorobenzamide?
The canonical SMILES for N-[3-(4-tert-butylphenyl)-5-methyl-1H-pyrazol-4-yl]-3,4-dichlorobenzamide is Cc1[nH]nc(-c2ccc(C(C)(C)C)cc2)c1NC(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[3-(4-tert-butylphenyl)-5-methyl-1H-pyrazol-4-yl]-3,4-dichlorobenzamide?
The InChIKey is OWOBKVYLUQRHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N3O/c1-12-18(24-20(27)14-7-10-16(22)17(23)11-14)19(26-25-12)13-5-8-15(9-6-13)21(2,3)4/h5-11H,1-4H3,(H,24,27)(H,25,26).
What are the key properties of N-[3-(4-tert-butylphenyl)-5-methyl-1H-pyrazol-4-yl]-3,4-dichlorobenzamide?
N-[3-(4-tert-butylphenyl)-5-methyl-1H-pyrazol-4-yl]-3,4-dichlorobenzamide has a molecular weight of 402.33 g/mol, XLogP of 6.24, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-tert-butylphenyl)-5-methyl-1H-pyrazol-4-yl]-3,4-dichlorobenzamide is sourced from PubChem (CID 42686632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).