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

C21H21ClFN3O3 — CID 19393963

IUPACN-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,6-dimethoxybenzamide
SMILESCOc1cccc(OC)c1C(=O)Nc1c(C)nn(Cc2ccc(F)cc2Cl)c1C
InChIInChI=1S/C21H21ClFN3O3/c1-12-20(24-21(27)19-17(28-3)6-5-7-18(19)29-4)13(2)26(25-12)11-14-8-9-15(23)10-16(14)22/h5-10H,11H2,1-4H3,(H,24,27)
InChIKeyWNZZALAQYMPTPX-UHFFFAOYSA-N
MW417.87 g/mol
LogP4.61
Rot. Bonds6

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

N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,6-dimethoxybenzamide (PubChem CID 19393963) has the molecular formula C21H21ClFN3O3 and a molecular weight of 417.87 g/mol. Its IUPAC name is N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,6-dimethoxybenzamide.

Molecular Properties

Compound NameN-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,6-dimethoxybenzamide
PubChem CID19393963
Molecular FormulaC21H21ClFN3O3
Molecular Weight417.87 g/mol
Exact Mass417.13
IUPAC NameN-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,6-dimethoxybenzamide
SMILESCOc1cccc(OC)c1C(=O)Nc1c(C)nn(Cc2ccc(F)cc2Cl)c1C
InChIInChI=1S/C21H21ClFN3O3/c1-12-20(24-21(27)19-17(28-3)6-5-7-18(19)29-4)13(2)26(25-12)11-14-8-9-15(23)10-16(14)22/h5-10H,11H2,1-4H3,(H,24,27)
InChIKeyWNZZALAQYMPTPX-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-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,5-dimethoxybenzamide
CID 19393901
N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-[(2,6-dimethoxyphenoxy)methyl]pyrazole-3-carboxamide
CID 19277222
N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-iodobenzamide
CID 19346969
1-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methylphenyl)urea
CID 17183630
N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(2,3-dichlorophenoxy)methyl]furan-2-carboxamide
CID 19393892
N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,2,2-trifluoroethoxymethyl)benzamide
CID 19393868
(E)-N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 19347005
N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(3-methylphenoxy)methyl]furan-2-carboxamide
CID 19467347
N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-chlorophenyl)-1H-pyrazole-5-carboxamide
CID 19509496
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanamide
CID 19543812
N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide
CID 19276297
N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-methoxy-2-methylbenzamide
CID 19405878

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,6-dimethoxybenzamide?
The IUPAC name of N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,6-dimethoxybenzamide (CID 19393963) is N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,6-dimethoxybenzamide.
What is the SMILES notation for N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,6-dimethoxybenzamide?
The canonical SMILES for N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,6-dimethoxybenzamide is COc1cccc(OC)c1C(=O)Nc1c(C)nn(Cc2ccc(F)cc2Cl)c1C.
What is the InChIKey of N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,6-dimethoxybenzamide?
The InChIKey is WNZZALAQYMPTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3O3/c1-12-20(24-21(27)19-17(28-3)6-5-7-18(19)29-4)13(2)26(25-12)11-14-8-9-15(23)10-16(14)22/h5-10H,11H2,1-4H3,(H,24,27).
What are the key properties of N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,6-dimethoxybenzamide?
N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,6-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-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,6-dimethoxybenzamide is sourced from PubChem (CID 19393963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).