N-[4-[[4-(2,2-dihydroxyethyl)-3,5-dimethylpyrazol-1-yl]methyl]phenyl]-4-methyl-2-(trifluoromethyl)benzamide

C23H24F3N3O3 — CID 126490107

IUPACN-[4-[[4-(2,2-dihydroxyethyl)-3,5-dimethylpyrazol-1-yl]methyl]phenyl]-4-methyl-2-(trifluoromethyl)benzamide
SMILESCc1ccc(C(=O)Nc2ccc(Cn3nc(C)c(CC(O)O)c3C)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C23H24F3N3O3/c1-13-4-9-18(20(10-13)23(24,25)26)22(32)27-17-7-5-16(6-8-17)12-29-15(3)19(11-21(30)31)14(2)28-29/h4-10,21,30-31H,11-12H2,1-3H3,(H,27,32)
InChIKeyRMQZOXINJHACKP-UHFFFAOYSA-N
MW447.46 g/mol
LogP3.98
Rot. Bonds6

About N-[4-[[4-(2,2-dihydroxyethyl)-3,5-dimethylpyrazol-1-yl]methyl]phenyl]-4-methyl-2-(trifluoromethyl)benzamide

N-[4-[[4-(2,2-dihydroxyethyl)-3,5-dimethylpyrazol-1-yl]methyl]phenyl]-4-methyl-2-(trifluoromethyl)benzamide (PubChem CID 126490107) has the molecular formula C23H24F3N3O3 and a molecular weight of 447.46 g/mol. Its IUPAC name is N-[4-[[4-(2,2-dihydroxyethyl)-3,5-dimethylpyrazol-1-yl]methyl]phenyl]-4-methyl-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-[[4-(2,2-dihydroxyethyl)-3,5-dimethylpyrazol-1-yl]methyl]phenyl]-4-methyl-2-(trifluoromethyl)benzamide
PubChem CID126490107
Molecular FormulaC23H24F3N3O3
Molecular Weight447.46 g/mol
Exact Mass447.18
IUPAC NameN-[4-[[4-(2,2-dihydroxyethyl)-3,5-dimethylpyrazol-1-yl]methyl]phenyl]-4-methyl-2-(trifluoromethyl)benzamide
SMILESCc1ccc(C(=O)Nc2ccc(Cn3nc(C)c(CC(O)O)c3C)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C23H24F3N3O3/c1-13-4-9-18(20(10-13)23(24,25)26)22(32)27-17-7-5-16(6-8-17)12-29-15(3)19(11-21(30)31)14(2)28-29/h4-10,21,30-31H,11-12H2,1-3H3,(H,27,32)
InChIKeyRMQZOXINJHACKP-UHFFFAOYSA-N
XLogP3.98
TPSA87.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[4-(2,2-dihydroxyethyl)-3,5-dimethylpyrazol-1-yl]methyl]phenyl]-4-methylbenzamide
CID 126490143
2-[1-[[4-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 58071726
2-[1-[[4-[(4-bromo-2,5-dimethylbenzoyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 58071801
1-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-3,5-dimethylpyrazole-4-carboxamide
CID 9270355
N-(4-methoxyphenyl)-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 9042194
2-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylamino]-N-propan-2-ylacetamide
CID 86809135
methyl 4-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]benzoate
CID 9068802
N-(4-fluoro-3-nitrophenyl)-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 9207770
5-chloro-N-(4-fluorophenyl)-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 18292119
N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-fluorobenzamide
CID 17088839
tert-butyl N-[4-[[4-(2-hydroxyethyl)-3,5-dimethylpyrazol-1-yl]methyl]phenyl]carbamate
CID 123769874
N-(4-fluorophenyl)-5-methyl-2-(trifluoromethyl)benzamide
CID 122630182

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(2,2-dihydroxyethyl)-3,5-dimethylpyrazol-1-yl]methyl]phenyl]-4-methyl-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-[[4-(2,2-dihydroxyethyl)-3,5-dimethylpyrazol-1-yl]methyl]phenyl]-4-methyl-2-(trifluoromethyl)benzamide (CID 126490107) is N-[4-[[4-(2,2-dihydroxyethyl)-3,5-dimethylpyrazol-1-yl]methyl]phenyl]-4-methyl-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-[[4-(2,2-dihydroxyethyl)-3,5-dimethylpyrazol-1-yl]methyl]phenyl]-4-methyl-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-[[4-(2,2-dihydroxyethyl)-3,5-dimethylpyrazol-1-yl]methyl]phenyl]-4-methyl-2-(trifluoromethyl)benzamide is Cc1ccc(C(=O)Nc2ccc(Cn3nc(C)c(CC(O)O)c3C)cc2)c(C(F)(F)F)c1.
What is the InChIKey of N-[4-[[4-(2,2-dihydroxyethyl)-3,5-dimethylpyrazol-1-yl]methyl]phenyl]-4-methyl-2-(trifluoromethyl)benzamide?
The InChIKey is RMQZOXINJHACKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O3/c1-13-4-9-18(20(10-13)23(24,25)26)22(32)27-17-7-5-16(6-8-17)12-29-15(3)19(11-21(30)31)14(2)28-29/h4-10,21,30-31H,11-12H2,1-3H3,(H,27,32).
What are the key properties of N-[4-[[4-(2,2-dihydroxyethyl)-3,5-dimethylpyrazol-1-yl]methyl]phenyl]-4-methyl-2-(trifluoromethyl)benzamide?
N-[4-[[4-(2,2-dihydroxyethyl)-3,5-dimethylpyrazol-1-yl]methyl]phenyl]-4-methyl-2-(trifluoromethyl)benzamide has a molecular weight of 447.46 g/mol, XLogP of 3.98, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(2,2-dihydroxyethyl)-3,5-dimethylpyrazol-1-yl]methyl]phenyl]-4-methyl-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 126490107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).