5-[[4-[[4-(hydroxymethyl)benzoyl]amino]phenyl]methyl]-3-[2-(4-methylphenyl)ethyl]-1H-pyrazole-4-carboxamide

C28H28N4O3 — CID 159243762

IUPAC5-[[4-[[4-(hydroxymethyl)benzoyl]amino]phenyl]methyl]-3-[2-(4-methylphenyl)ethyl]-1H-pyrazole-4-carboxamide
SMILESCc1ccc(CCc2n[nH]c(Cc3ccc(NC(=O)c4ccc(CO)cc4)cc3)c2C(N)=O)cc1
InChIInChI=1S/C28H28N4O3/c1-18-2-4-19(5-3-18)10-15-24-26(27(29)34)25(32-31-24)16-20-8-13-23(14-9-20)30-28(35)22-11-6-21(17-33)7-12-22/h2-9,11-14,33H,10,15-17H2,1H3,(H2,29,34)(H,30,35)(H,31,32)
InChIKeyFBHRKUBMNCPXAM-UHFFFAOYSA-N
MW468.56 g/mol
LogP3.94
Rot. Bonds9

About 5-[[4-[[4-(hydroxymethyl)benzoyl]amino]phenyl]methyl]-3-[2-(4-methylphenyl)ethyl]-1H-pyrazole-4-carboxamide

5-[[4-[[4-(hydroxymethyl)benzoyl]amino]phenyl]methyl]-3-[2-(4-methylphenyl)ethyl]-1H-pyrazole-4-carboxamide (PubChem CID 159243762) has the molecular formula C28H28N4O3 and a molecular weight of 468.56 g/mol. Its IUPAC name is 5-[[4-[[4-(hydroxymethyl)benzoyl]amino]phenyl]methyl]-3-[2-(4-methylphenyl)ethyl]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-[[4-[[4-(hydroxymethyl)benzoyl]amino]phenyl]methyl]-3-[2-(4-methylphenyl)ethyl]-1H-pyrazole-4-carboxamide
PubChem CID159243762
Molecular FormulaC28H28N4O3
Molecular Weight468.56 g/mol
Exact Mass468.22
IUPAC Name5-[[4-[[4-(hydroxymethyl)benzoyl]amino]phenyl]methyl]-3-[2-(4-methylphenyl)ethyl]-1H-pyrazole-4-carboxamide
SMILESCc1ccc(CCc2n[nH]c(Cc3ccc(NC(=O)c4ccc(CO)cc4)cc3)c2C(N)=O)cc1
InChIInChI=1S/C28H28N4O3/c1-18-2-4-19(5-3-18)10-15-24-26(27(29)34)25(32-31-24)16-20-8-13-23(14-9-20)30-28(35)22-11-6-21(17-33)7-12-22/h2-9,11-14,33H,10,15-17H2,1H3,(H2,29,34)(H,30,35)(H,31,32)
InChIKeyFBHRKUBMNCPXAM-UHFFFAOYSA-N
XLogP3.94
TPSA121.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 53.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[4-[(4-fluorobenzoyl)amino]phenyl]methyl]-3-[2-(4-methylphenyl)ethyl]-1H-pyrazole-4-carboxamide
CID 157308119
5-[(4-tert-butylphenyl)methyl]-3-[2-(4-methylphenyl)ethyl]-1H-pyrazole-4-carboxamide
CID 157414994
5-[(4-benzylphenyl)methyl]-3-[2-(4-methylphenyl)ethyl]-1H-pyrazole-4-carboxamide
CID 158341999
4-methyl-N-[4-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]phenyl]benzamide
CID 2330632
N-[4-(2-aminoethyl)phenyl]-4-methylbenzamide
CID 28754500
4-methyl-N-[4-(methylaminomethyl)phenyl]benzamide
CID 106909933
4-carbamothioyl-N-(4-methylphenyl)benzamide
CID 24707290
N-[4-(bromomethyl)phenyl]-4-methylbenzamide
CID 113274673
ethane;4-ethyl-N-(4-methylphenyl)benzamide
CID 143234775
N-[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]-4-methylbenzamide
CID 58899047
N-[4-(2-hydrazinyl-2-oxoethyl)phenyl]-4-methylbenzamide
CID 100591745
3-[2-(4-hydroxyphenyl)ethyl]-5-(1H-indazol-5-ylmethyl)-1H-pyrazole-4-carboxamide
CID 153235048

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[4-(hydroxymethyl)benzoyl]amino]phenyl]methyl]-3-[2-(4-methylphenyl)ethyl]-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-[[4-[[4-(hydroxymethyl)benzoyl]amino]phenyl]methyl]-3-[2-(4-methylphenyl)ethyl]-1H-pyrazole-4-carboxamide (CID 159243762) is 5-[[4-[[4-(hydroxymethyl)benzoyl]amino]phenyl]methyl]-3-[2-(4-methylphenyl)ethyl]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-[[4-[[4-(hydroxymethyl)benzoyl]amino]phenyl]methyl]-3-[2-(4-methylphenyl)ethyl]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-[[4-[[4-(hydroxymethyl)benzoyl]amino]phenyl]methyl]-3-[2-(4-methylphenyl)ethyl]-1H-pyrazole-4-carboxamide is Cc1ccc(CCc2n[nH]c(Cc3ccc(NC(=O)c4ccc(CO)cc4)cc3)c2C(N)=O)cc1.
What is the InChIKey of 5-[[4-[[4-(hydroxymethyl)benzoyl]amino]phenyl]methyl]-3-[2-(4-methylphenyl)ethyl]-1H-pyrazole-4-carboxamide?
The InChIKey is FBHRKUBMNCPXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O3/c1-18-2-4-19(5-3-18)10-15-24-26(27(29)34)25(32-31-24)16-20-8-13-23(14-9-20)30-28(35)22-11-6-21(17-33)7-12-22/h2-9,11-14,33H,10,15-17H2,1H3,(H2,29,34)(H,30,35)(H,31,32).
What are the key properties of 5-[[4-[[4-(hydroxymethyl)benzoyl]amino]phenyl]methyl]-3-[2-(4-methylphenyl)ethyl]-1H-pyrazole-4-carboxamide?
5-[[4-[[4-(hydroxymethyl)benzoyl]amino]phenyl]methyl]-3-[2-(4-methylphenyl)ethyl]-1H-pyrazole-4-carboxamide has a molecular weight of 468.56 g/mol, XLogP of 3.94, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[[4-(hydroxymethyl)benzoyl]amino]phenyl]methyl]-3-[2-(4-methylphenyl)ethyl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 159243762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).