N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-dimethylbenzamide

C21H22ClN3O — CID 19396090

IUPACN-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)Nc2c(C)nn(Cc3cccc(Cl)c3)c2C)cc1C
InChIInChI=1S/C21H22ClN3O/c1-13-8-9-18(10-14(13)2)21(26)23-20-15(3)24-25(16(20)4)12-17-6-5-7-19(22)11-17/h5-11H,12H2,1-4H3,(H,23,26)
InChIKeyIDAVAVWDPFEJEZ-UHFFFAOYSA-N
MW367.88 g/mol
LogP5.07
Rot. Bonds4

About N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-dimethylbenzamide

N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-dimethylbenzamide (PubChem CID 19396090) has the molecular formula C21H22ClN3O and a molecular weight of 367.88 g/mol. Its IUPAC name is N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-dimethylbenzamide
PubChem CID19396090
Molecular FormulaC21H22ClN3O
Molecular Weight367.88 g/mol
Exact Mass367.15
IUPAC NameN-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)Nc2c(C)nn(Cc3cccc(Cl)c3)c2C)cc1C
InChIInChI=1S/C21H22ClN3O/c1-13-8-9-18(10-14(13)2)21(26)23-20-15(3)24-25(16(20)4)12-17-6-5-7-19(22)11-17/h5-11H,12H2,1-4H3,(H,23,26)
InChIKeyIDAVAVWDPFEJEZ-UHFFFAOYSA-N
XLogP5.07
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.88
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]pyridine-4-carboxamide
CID 35521557
N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-dimethylbenzamide
CID 19337761
N-[1-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3,4-dimethylbenzamide
CID 19411607
3-[(4-tert-butylphenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19396109
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(3-chlorophenoxy)methyl]benzamide
CID 19335847
N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-iodo-1-methylpyrazole-3-carboxamide
CID 19262072
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetamide
CID 19525315
3-bromo-N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 17088711
4-[(3-chlorophenoxy)methyl]-N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19408421
4-fluoro-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19405943
4-[(3-chlorophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19411936
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetamide
CID 19525621

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-dimethylbenzamide?
The IUPAC name of N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-dimethylbenzamide (CID 19396090) is N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-dimethylbenzamide.
What is the SMILES notation for N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-dimethylbenzamide?
The canonical SMILES for N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-dimethylbenzamide is Cc1ccc(C(=O)Nc2c(C)nn(Cc3cccc(Cl)c3)c2C)cc1C.
What is the InChIKey of N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-dimethylbenzamide?
The InChIKey is IDAVAVWDPFEJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O/c1-13-8-9-18(10-14(13)2)21(26)23-20-15(3)24-25(16(20)4)12-17-6-5-7-19(22)11-17/h5-11H,12H2,1-4H3,(H,23,26).
What are the key properties of N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-dimethylbenzamide?
N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-dimethylbenzamide has a molecular weight of 367.88 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-dimethylbenzamide is sourced from PubChem (CID 19396090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).