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

C22H25N3O3 — CID 126490143

IUPACN-[4-[[4-(2,2-dihydroxyethyl)-3,5-dimethylpyrazol-1-yl]methyl]phenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2ccc(Cn3nc(C)c(CC(O)O)c3C)cc2)cc1
InChIInChI=1S/C22H25N3O3/c1-14-4-8-18(9-5-14)22(28)23-19-10-6-17(7-11-19)13-25-16(3)20(12-21(26)27)15(2)24-25/h4-11,21,26-27H,12-13H2,1-3H3,(H,23,28)
InChIKeyMVHCONCRRLYLPA-UHFFFAOYSA-N
MW379.46 g/mol
LogP2.96
Rot. Bonds6

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

N-[4-[[4-(2,2-dihydroxyethyl)-3,5-dimethylpyrazol-1-yl]methyl]phenyl]-4-methylbenzamide (PubChem CID 126490143) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is N-[4-[[4-(2,2-dihydroxyethyl)-3,5-dimethylpyrazol-1-yl]methyl]phenyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[4-[[4-(2,2-dihydroxyethyl)-3,5-dimethylpyrazol-1-yl]methyl]phenyl]-4-methylbenzamide
PubChem CID126490143
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC NameN-[4-[[4-(2,2-dihydroxyethyl)-3,5-dimethylpyrazol-1-yl]methyl]phenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2ccc(Cn3nc(C)c(CC(O)O)c3C)cc2)cc1
InChIInChI=1S/C22H25N3O3/c1-14-4-8-18(9-5-14)22(28)23-19-10-6-17(7-11-19)13-25-16(3)20(12-21(26)27)15(2)24-25/h4-11,21,26-27H,12-13H2,1-3H3,(H,23,28)
InChIKeyMVHCONCRRLYLPA-UHFFFAOYSA-N
XLogP2.96
TPSA87.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.96
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-methyl-2-(trifluoromethyl)benzamide
CID 126490107
methyl 4-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]benzoate
CID 9068802
N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-ethylbenzamide
CID 19338051
N-(4-methoxyphenyl)-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 9042194
N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-ethoxybenzamide
CID 19337872
N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-nitrobenzamide
CID 17088718
4-methyl-N-[4-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]phenyl]benzamide
CID 2330632
2-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylamino]-N-propan-2-ylacetamide
CID 86809135
2-[1-[[4-[(4-bromo-2,5-dimethylbenzoyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 58071801
4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]benzamide
CID 19284667
5-chloro-N-(4-fluorophenyl)-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 18292119
N-[4-(bromomethyl)phenyl]-4-methylbenzamide
CID 113274673

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(2,2-dihydroxyethyl)-3,5-dimethylpyrazol-1-yl]methyl]phenyl]-4-methylbenzamide?
The IUPAC name of N-[4-[[4-(2,2-dihydroxyethyl)-3,5-dimethylpyrazol-1-yl]methyl]phenyl]-4-methylbenzamide (CID 126490143) is N-[4-[[4-(2,2-dihydroxyethyl)-3,5-dimethylpyrazol-1-yl]methyl]phenyl]-4-methylbenzamide.
What is the SMILES notation for N-[4-[[4-(2,2-dihydroxyethyl)-3,5-dimethylpyrazol-1-yl]methyl]phenyl]-4-methylbenzamide?
The canonical SMILES for N-[4-[[4-(2,2-dihydroxyethyl)-3,5-dimethylpyrazol-1-yl]methyl]phenyl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2ccc(Cn3nc(C)c(CC(O)O)c3C)cc2)cc1.
What is the InChIKey of N-[4-[[4-(2,2-dihydroxyethyl)-3,5-dimethylpyrazol-1-yl]methyl]phenyl]-4-methylbenzamide?
The InChIKey is MVHCONCRRLYLPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-14-4-8-18(9-5-14)22(28)23-19-10-6-17(7-11-19)13-25-16(3)20(12-21(26)27)15(2)24-25/h4-11,21,26-27H,12-13H2,1-3H3,(H,23,28).
What are the key properties of N-[4-[[4-(2,2-dihydroxyethyl)-3,5-dimethylpyrazol-1-yl]methyl]phenyl]-4-methylbenzamide?
N-[4-[[4-(2,2-dihydroxyethyl)-3,5-dimethylpyrazol-1-yl]methyl]phenyl]-4-methylbenzamide has a molecular weight of 379.46 g/mol, XLogP of 2.96, 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-methylbenzamide is sourced from PubChem (CID 126490143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).