5-chloro-N-[1-(4,5-dimethoxy-2-methylphenyl)ethyl]-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide

C23H25ClFN3O3 — CID 78878424

IUPAC5-chloro-N-[1-(4,5-dimethoxy-2-methylphenyl)ethyl]-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide
SMILESCOc1cc(C)c(C(C)NC(=O)c2c(C)nn(Cc3ccc(F)cc3)c2Cl)cc1OC
InChIInChI=1S/C23H25ClFN3O3/c1-13-10-19(30-4)20(31-5)11-18(13)14(2)26-23(29)21-15(3)27-28(22(21)24)12-16-6-8-17(25)9-7-16/h6-11,14H,12H2,1-5H3,(H,26,29)
InChIKeyNIDZHVNVCYOWDJ-UHFFFAOYSA-N
MW445.92 g/mol
LogP4.85
Rot. Bonds7

About 5-chloro-N-[1-(4,5-dimethoxy-2-methylphenyl)ethyl]-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide

5-chloro-N-[1-(4,5-dimethoxy-2-methylphenyl)ethyl]-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide (PubChem CID 78878424) has the molecular formula C23H25ClFN3O3 and a molecular weight of 445.92 g/mol. Its IUPAC name is 5-chloro-N-[1-(4,5-dimethoxy-2-methylphenyl)ethyl]-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[1-(4,5-dimethoxy-2-methylphenyl)ethyl]-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide
PubChem CID78878424
Molecular FormulaC23H25ClFN3O3
Molecular Weight445.92 g/mol
Exact Mass445.16
IUPAC Name5-chloro-N-[1-(4,5-dimethoxy-2-methylphenyl)ethyl]-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide
SMILESCOc1cc(C)c(C(C)NC(=O)c2c(C)nn(Cc3ccc(F)cc3)c2Cl)cc1OC
InChIInChI=1S/C23H25ClFN3O3/c1-13-10-19(30-4)20(31-5)11-18(13)14(2)26-23(29)21-15(3)27-28(22(21)24)12-16-6-8-17(25)9-7-16/h6-11,14H,12H2,1-5H3,(H,26,29)
InChIKeyNIDZHVNVCYOWDJ-UHFFFAOYSA-N
XLogP4.85
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.92
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-N-[1-(2-methoxyphenyl)ethyl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 78771733
5-chloro-N-[1-(3,4-diethoxyphenyl)ethyl]-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide
CID 46451354
5-chloro-1-[(4-fluorophenyl)methyl]-3-methyl-N-(2-methylpropyl)pyrazole-4-carboxamide
CID 51309815
5-chloro-1-[(4-fluorophenyl)methyl]-N-[(4-fluorophenyl)-phenylmethyl]-3-methylpyrazole-4-carboxamide
CID 55594299
5-chloro-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide
CID 46690991
5-chloro-N-[[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide
CID 55781267
5-chloro-1-[(4-fluorophenyl)methyl]-N-(6-methoxy-3-pyridinyl)-3-methylpyrazole-4-carboxamide
CID 26018248
5-chloro-N-[2-[di(propan-2-yl)amino]ethyl]-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide
CID 34819092
5-chloro-N-(4-fluorophenyl)-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 18292119
5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-[(3,4,5-trimethoxyphenyl)methyl]pyrazole-4-carboxamide
CID 26445004
5-chloro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide
CID 16574255
5-chloro-1-[(4-fluorophenyl)methyl]-N-(3-hydroxypropyl)-3-methylpyrazole-4-carboxamide
CID 78839556

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[1-(4,5-dimethoxy-2-methylphenyl)ethyl]-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide?
The IUPAC name of 5-chloro-N-[1-(4,5-dimethoxy-2-methylphenyl)ethyl]-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide (CID 78878424) is 5-chloro-N-[1-(4,5-dimethoxy-2-methylphenyl)ethyl]-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide.
What is the SMILES notation for 5-chloro-N-[1-(4,5-dimethoxy-2-methylphenyl)ethyl]-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide?
The canonical SMILES for 5-chloro-N-[1-(4,5-dimethoxy-2-methylphenyl)ethyl]-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide is COc1cc(C)c(C(C)NC(=O)c2c(C)nn(Cc3ccc(F)cc3)c2Cl)cc1OC.
What is the InChIKey of 5-chloro-N-[1-(4,5-dimethoxy-2-methylphenyl)ethyl]-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide?
The InChIKey is NIDZHVNVCYOWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN3O3/c1-13-10-19(30-4)20(31-5)11-18(13)14(2)26-23(29)21-15(3)27-28(22(21)24)12-16-6-8-17(25)9-7-16/h6-11,14H,12H2,1-5H3,(H,26,29).
What are the key properties of 5-chloro-N-[1-(4,5-dimethoxy-2-methylphenyl)ethyl]-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide?
5-chloro-N-[1-(4,5-dimethoxy-2-methylphenyl)ethyl]-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide has a molecular weight of 445.92 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[1-(4,5-dimethoxy-2-methylphenyl)ethyl]-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide is sourced from PubChem (CID 78878424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).