4-phenyl-1H-pyrazole;4-phenyl-1-tritylpyrazole;hydrochloride

C37H31ClN4 — CID 158182364

IUPAC4-phenyl-1H-pyrazole;4-phenyl-1-tritylpyrazole;hydrochloride
SMILESCl.c1ccc(-c2cn[nH]c2)cc1.c1ccc(-c2cnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2)cc1
InChIInChI=1S/C28H22N2.C9H8N2.ClH/c1-5-13-23(14-6-1)24-21-29-30(22-24)28(25-15-7-2-8-16-25,26-17-9-3-10-18-26)27-19-11-4-12-20-27;1-2-4-8(5-3-1)9-6-10-11-7-9;/h1-22H;1-7H,(H,10,11);1H
InChIKeyGVZWRHVDBXSSJZ-UHFFFAOYSA-N
MW567.14 g/mol
LogP8.89
Rot. Bonds6

About 4-phenyl-1H-pyrazole;4-phenyl-1-tritylpyrazole;hydrochloride

4-phenyl-1H-pyrazole;4-phenyl-1-tritylpyrazole;hydrochloride (PubChem CID 158182364) has the molecular formula C37H31ClN4 and a molecular weight of 567.14 g/mol. Its IUPAC name is 4-phenyl-1H-pyrazole;4-phenyl-1-tritylpyrazole;hydrochloride.

Molecular Properties

Compound Name4-phenyl-1H-pyrazole;4-phenyl-1-tritylpyrazole;hydrochloride
PubChem CID158182364
Molecular FormulaC37H31ClN4
Molecular Weight567.14 g/mol
Exact Mass566.22
IUPAC Name4-phenyl-1H-pyrazole;4-phenyl-1-tritylpyrazole;hydrochloride
SMILESCl.c1ccc(-c2cn[nH]c2)cc1.c1ccc(-c2cnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2)cc1
InChIInChI=1S/C28H22N2.C9H8N2.ClH/c1-5-13-23(14-6-1)24-21-29-30(22-24)28(25-15-7-2-8-16-25,26-17-9-3-10-18-26)27-19-11-4-12-20-27;1-2-4-8(5-3-1)9-6-10-11-7-9;/h1-22H;1-7H,(H,10,11);1H
InChIKeyGVZWRHVDBXSSJZ-UHFFFAOYSA-N
XLogP8.89
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.14
LogP ≤ 58.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methanamine;4-phenyl-1H-pyrazole
CID 174608925
4-thiophen-2-yl-1-tritylpyrazole
CID 101417607
4-ethynyl-1-tritylpyrazole
CID 118032517
4-iodo-1-tritylpyrazole
CID 15324479
5-methyl-3-(1-tritylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 67588144
4-(1H-pyrazol-4-yl)-1H-pyrazole
CID 2422340
5-bromo-1-sulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
CID 70930308
2-methanimidoyl-5-(1-tritylpyrazol-4-yl)aniline
CID 166841959
ethyl 3-(1-tritylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 70331599
(1-tritylpyrazol-4-yl) acetate
CID 174736849
1,1'-biphenyl;1H-pyrazole-4-carboxylic acid
CID 174549256
4-[4-(1-phenylethyl)phenyl]-1H-pyrazole
CID 70840207

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-1H-pyrazole;4-phenyl-1-tritylpyrazole;hydrochloride?
The IUPAC name of 4-phenyl-1H-pyrazole;4-phenyl-1-tritylpyrazole;hydrochloride (CID 158182364) is 4-phenyl-1H-pyrazole;4-phenyl-1-tritylpyrazole;hydrochloride.
What is the SMILES notation for 4-phenyl-1H-pyrazole;4-phenyl-1-tritylpyrazole;hydrochloride?
The canonical SMILES for 4-phenyl-1H-pyrazole;4-phenyl-1-tritylpyrazole;hydrochloride is Cl.c1ccc(-c2cn[nH]c2)cc1.c1ccc(-c2cnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2)cc1.
What is the InChIKey of 4-phenyl-1H-pyrazole;4-phenyl-1-tritylpyrazole;hydrochloride?
The InChIKey is GVZWRHVDBXSSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2.C9H8N2.ClH/c1-5-13-23(14-6-1)24-21-29-30(22-24)28(25-15-7-2-8-16-25,26-17-9-3-10-18-26)27-19-11-4-12-20-27;1-2-4-8(5-3-1)9-6-10-11-7-9;/h1-22H;1-7H,(H,10,11);1H.
What are the key properties of 4-phenyl-1H-pyrazole;4-phenyl-1-tritylpyrazole;hydrochloride?
4-phenyl-1H-pyrazole;4-phenyl-1-tritylpyrazole;hydrochloride has a molecular weight of 567.14 g/mol, XLogP of 8.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-1H-pyrazole;4-phenyl-1-tritylpyrazole;hydrochloride is sourced from PubChem (CID 158182364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).