N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-dimethoxybenzamide

C21H21ClFN3O3 — CID 19393849

IUPACN-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2c(C)nn(Cc3c(F)cccc3Cl)c2C)cc1OC
InChIInChI=1S/C21H21ClFN3O3/c1-12-20(24-21(27)14-8-9-18(28-3)19(10-14)29-4)13(2)26(25-12)11-15-16(22)6-5-7-17(15)23/h5-10H,11H2,1-4H3,(H,24,27)
InChIKeyPMZBMXWDCYIKEP-UHFFFAOYSA-N
MW417.87 g/mol
LogP4.61
Rot. Bonds6

About N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-dimethoxybenzamide

N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-dimethoxybenzamide (PubChem CID 19393849) has the molecular formula C21H21ClFN3O3 and a molecular weight of 417.87 g/mol. Its IUPAC name is N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-dimethoxybenzamide
PubChem CID19393849
Molecular FormulaC21H21ClFN3O3
Molecular Weight417.87 g/mol
Exact Mass417.13
IUPAC NameN-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2c(C)nn(Cc3c(F)cccc3Cl)c2C)cc1OC
InChIInChI=1S/C21H21ClFN3O3/c1-12-20(24-21(27)14-8-9-18(28-3)19(10-14)29-4)13(2)26(25-12)11-15-16(22)6-5-7-17(15)23/h5-10H,11H2,1-4H3,(H,24,27)
InChIKeyPMZBMXWDCYIKEP-UHFFFAOYSA-N
XLogP4.61
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.87
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-fluorobenzamide
CID 19395413
N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-dimethylbenzamide
CID 19337761
N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-dimethoxybenzamide
CID 19341334
N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-4-(difluoromethoxy)-3-methoxybenzamide
CID 19339205
N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(2,4-difluorophenoxy)methyl]benzamide
CID 19337736
N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(4-propan-2-ylphenoxy)methyl]benzamide
CID 19393687
N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]pyrazine-2-carboxamide
CID 4082731
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-3,4-dimethoxybenzamide
CID 1244331
N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(2-methylphenoxy)acetamide
CID 19395387
methyl 4-[[5-[[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]furan-2-yl]methoxy]benzoate
CID 19393782
1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19447753
4-[(4-chlorophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19337759

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-dimethoxybenzamide (CID 19393849) is N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)Nc2c(C)nn(Cc3c(F)cccc3Cl)c2C)cc1OC.
What is the InChIKey of N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-dimethoxybenzamide?
The InChIKey is PMZBMXWDCYIKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3O3/c1-12-20(24-21(27)14-8-9-18(28-3)19(10-14)29-4)13(2)26(25-12)11-15-16(22)6-5-7-17(15)23/h5-10H,11H2,1-4H3,(H,24,27).
What are the key properties of N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-dimethoxybenzamide?
N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-dimethoxybenzamide has a molecular weight of 417.87 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 19393849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).