4-(2-methylphenyl)-1H-pyrazole;4-(2-methylphenyl)-1-tritylpyrazole

C39H34N4 — CID 161040823

IUPAC4-(2-methylphenyl)-1H-pyrazole;4-(2-methylphenyl)-1-tritylpyrazole
SMILESCc1ccccc1-c1cn[nH]c1.Cc1ccccc1-c1cnn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C29H24N2.C10H10N2/c1-23-13-11-12-20-28(23)24-21-30-31(22-24)29(25-14-5-2-6-15-25,26-16-7-3-8-17-26)27-18-9-4-10-19-27;1-8-4-2-3-5-10(8)9-6-11-12-7-9/h2-22H,1H3;2-7H,1H3,(H,11,12)
InChIKeyUAVZPQIUFSCTSD-UHFFFAOYSA-N
MW558.73 g/mol
LogP9.08
Rot. Bonds6

About 4-(2-methylphenyl)-1H-pyrazole;4-(2-methylphenyl)-1-tritylpyrazole

4-(2-methylphenyl)-1H-pyrazole;4-(2-methylphenyl)-1-tritylpyrazole (PubChem CID 161040823) has the molecular formula C39H34N4 and a molecular weight of 558.73 g/mol. Its IUPAC name is 4-(2-methylphenyl)-1H-pyrazole;4-(2-methylphenyl)-1-tritylpyrazole.

Molecular Properties

Compound Name4-(2-methylphenyl)-1H-pyrazole;4-(2-methylphenyl)-1-tritylpyrazole
PubChem CID161040823
Molecular FormulaC39H34N4
Molecular Weight558.73 g/mol
Exact Mass558.28
IUPAC Name4-(2-methylphenyl)-1H-pyrazole;4-(2-methylphenyl)-1-tritylpyrazole
SMILESCc1ccccc1-c1cn[nH]c1.Cc1ccccc1-c1cnn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C29H24N2.C10H10N2/c1-23-13-11-12-20-28(23)24-21-30-31(22-24)29(25-14-5-2-6-15-25,26-16-7-3-8-17-26)27-18-9-4-10-19-27;1-8-4-2-3-5-10(8)9-6-11-12-7-9/h2-22H,1H3;2-7H,1H3,(H,11,12)
InChIKeyUAVZPQIUFSCTSD-UHFFFAOYSA-N
XLogP9.08
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.73
LogP ≤ 59.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 4-(2-methylphenyl)-1H-pyrazole;4-(2-methylphenyl)-1-tritylpyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3-biphenyl-4-yl-1H-pyrazol-4-yl)methyl]-N-methyl-2-(1-methyl-1H-pyrazol-4-yl)ethanamine
CID 16192187
1-(1-ethylpyrazol-4-yl)-N-[[5-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl]methanamine
CID 25286593
N-[(3-biphenyl-4-yl-1H-pyrazol-4-yl)methyl]-2-(1-methyl-1H-pyrazol-4-yl)ethanamine
CID 16190883
1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidine
CID 70734905
1-benzyl-4-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]pyrazole
CID 95851374
4-[2-(Trifluoromethyl)phenyl]-1-tritylpyrazole
CID 118526813
4-[3-[(4,4-difluorocyclohexylidene)methyl]phenyl]-1-propan-2-ylpyrazole;4-[3-[(4,4-difluorocyclohexylidene)methyl]phenyl]-1H-pyrazole
CID 157730867
4-Bromo-1-tritylpyrazole;4-(2-methylphenyl)-1-tritylpyrazole;[2-(trifluoromethyl)phenyl]boronic acid
CID 161247728
4-Phenyl-1-[[2,4,6-triethyl-3,5-bis[(4-phenylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole
CID 139179213
N-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-(1H-pyrazol-4-yl)ethanamine
CID 25380231
1-(1-benzyl-1H-pyrazol-4-yl)-N-{[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}methanamine
CID 42097896
N-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl]-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
CID 25284981

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylphenyl)-1H-pyrazole;4-(2-methylphenyl)-1-tritylpyrazole?
The IUPAC name of 4-(2-methylphenyl)-1H-pyrazole;4-(2-methylphenyl)-1-tritylpyrazole (CID 161040823) is 4-(2-methylphenyl)-1H-pyrazole;4-(2-methylphenyl)-1-tritylpyrazole.
What is the SMILES notation for 4-(2-methylphenyl)-1H-pyrazole;4-(2-methylphenyl)-1-tritylpyrazole?
The canonical SMILES for 4-(2-methylphenyl)-1H-pyrazole;4-(2-methylphenyl)-1-tritylpyrazole is Cc1ccccc1-c1cn[nH]c1.Cc1ccccc1-c1cnn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 4-(2-methylphenyl)-1H-pyrazole;4-(2-methylphenyl)-1-tritylpyrazole?
The InChIKey is UAVZPQIUFSCTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2.C10H10N2/c1-23-13-11-12-20-28(23)24-21-30-31(22-24)29(25-14-5-2-6-15-25,26-16-7-3-8-17-26)27-18-9-4-10-19-27;1-8-4-2-3-5-10(8)9-6-11-12-7-9/h2-22H,1H3;2-7H,1H3,(H,11,12).
What are the key properties of 4-(2-methylphenyl)-1H-pyrazole;4-(2-methylphenyl)-1-tritylpyrazole?
4-(2-methylphenyl)-1H-pyrazole;4-(2-methylphenyl)-1-tritylpyrazole has a molecular weight of 558.73 g/mol, XLogP of 9.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylphenyl)-1H-pyrazole;4-(2-methylphenyl)-1-tritylpyrazole is sourced from PubChem (CID 161040823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).