3-[4-(1-aminocyclobutyl)phenyl]-2-phenyl-8-(1H-pyrazol-4-yl)chromen-4-one;hydrochloride

C28H24ClN3O2 — CID 67067845

IUPAC3-[4-(1-aminocyclobutyl)phenyl]-2-phenyl-8-(1H-pyrazol-4-yl)chromen-4-one;hydrochloride
SMILESCl.NC1(c2ccc(-c3c(-c4ccccc4)oc4c(-c5cn[nH]c5)cccc4c3=O)cc2)CCC1
InChIInChI=1S/C28H23N3O2.ClH/c29-28(14-5-15-28)21-12-10-18(11-13-21)24-25(32)23-9-4-8-22(20-16-30-31-17-20)27(23)33-26(24)19-6-2-1-3-7-19;/h1-4,6-13,16-17H,5,14-15,29H2,(H,30,31);1H
InChIKeyTZLBFCULYLSGES-UHFFFAOYSA-N
MW469.97 g/mol
LogP6.28
Rot. Bonds4

About 3-[4-(1-aminocyclobutyl)phenyl]-2-phenyl-8-(1H-pyrazol-4-yl)chromen-4-one;hydrochloride

3-[4-(1-aminocyclobutyl)phenyl]-2-phenyl-8-(1H-pyrazol-4-yl)chromen-4-one;hydrochloride (PubChem CID 67067845) has the molecular formula C28H24ClN3O2 and a molecular weight of 469.97 g/mol. Its IUPAC name is 3-[4-(1-aminocyclobutyl)phenyl]-2-phenyl-8-(1H-pyrazol-4-yl)chromen-4-one;hydrochloride.

Molecular Properties

Compound Name3-[4-(1-aminocyclobutyl)phenyl]-2-phenyl-8-(1H-pyrazol-4-yl)chromen-4-one;hydrochloride
PubChem CID67067845
Molecular FormulaC28H24ClN3O2
Molecular Weight469.97 g/mol
Exact Mass469.16
IUPAC Name3-[4-(1-aminocyclobutyl)phenyl]-2-phenyl-8-(1H-pyrazol-4-yl)chromen-4-one;hydrochloride
SMILESCl.NC1(c2ccc(-c3c(-c4ccccc4)oc4c(-c5cn[nH]c5)cccc4c3=O)cc2)CCC1
InChIInChI=1S/C28H23N3O2.ClH/c29-28(14-5-15-28)21-12-10-18(11-13-21)24-25(32)23-9-4-8-22(20-16-30-31-17-20)27(23)33-26(24)19-6-2-1-3-7-19;/h1-4,6-13,16-17H,5,14-15,29H2,(H,30,31);1H
InChIKeyTZLBFCULYLSGES-UHFFFAOYSA-N
XLogP6.28
TPSA84.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.97
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-phenoxy-5-(1H-pyrazol-4-yl)benzoic acid
CID 132473014
3-[4-(1-Amino-cyclobutyl)-phenyl]-2-phenyl-8-(3-trifluoromethyl-1H-pyrazol-4-yl)-chromen-4-one
CID 51030231
(1-{4-[4-oxo-2-phenyl-8-(3-trifluoromethyl-1H-pyrazol-4-yl)-4H-chromen-3-yl]-phenyl}-cyclobutyl)-carbamic acid tert-butyl ester
CID 67067902
3-methoxy-N-(1-phenylcyclobutyl)-4-(1H-pyrazol-4-yl)benzamide
CID 118663094
methyl 2-(7-ethylnaphthalen-2-yl)oxy-5-(5-fluoro-1H-pyrazol-4-yl)benzoate
CID 139491126
1-[2-[(4-fluorophenyl)methoxy]-5-(1H-pyrazol-4-yl)phenyl]-2-pyridazin-4-ylethanone
CID 147665443
methyl 5-(5-fluoro-1H-pyrazol-4-yl)-2-(4-phenylphenoxy)benzoate
CID 155459427
methyl 5-(5-fluoro-1H-pyrazol-4-yl)-2-(3-phenylphenoxy)benzoate
CID 155459434
methyl 2-[3-(3,5-dimethylphenyl)phenoxy]-5-(5-fluoro-1H-pyrazol-4-yl)benzoate
CID 155459512
2-phenanthren-9-yloxy-5-(1H-pyrazol-4-yl)benzoic acid
CID 139491095
2-(7-methylnaphthalen-2-yl)oxy-5-(1H-pyrazol-4-yl)benzoic acid
CID 139491113
2-(Pyrazol-4-yl)flavanone
CID 129876105

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-aminocyclobutyl)phenyl]-2-phenyl-8-(1H-pyrazol-4-yl)chromen-4-one;hydrochloride?
The IUPAC name of 3-[4-(1-aminocyclobutyl)phenyl]-2-phenyl-8-(1H-pyrazol-4-yl)chromen-4-one;hydrochloride (CID 67067845) is 3-[4-(1-aminocyclobutyl)phenyl]-2-phenyl-8-(1H-pyrazol-4-yl)chromen-4-one;hydrochloride.
What is the SMILES notation for 3-[4-(1-aminocyclobutyl)phenyl]-2-phenyl-8-(1H-pyrazol-4-yl)chromen-4-one;hydrochloride?
The canonical SMILES for 3-[4-(1-aminocyclobutyl)phenyl]-2-phenyl-8-(1H-pyrazol-4-yl)chromen-4-one;hydrochloride is Cl.NC1(c2ccc(-c3c(-c4ccccc4)oc4c(-c5cn[nH]c5)cccc4c3=O)cc2)CCC1.
What is the InChIKey of 3-[4-(1-aminocyclobutyl)phenyl]-2-phenyl-8-(1H-pyrazol-4-yl)chromen-4-one;hydrochloride?
The InChIKey is TZLBFCULYLSGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O2.ClH/c29-28(14-5-15-28)21-12-10-18(11-13-21)24-25(32)23-9-4-8-22(20-16-30-31-17-20)27(23)33-26(24)19-6-2-1-3-7-19;/h1-4,6-13,16-17H,5,14-15,29H2,(H,30,31);1H.
What are the key properties of 3-[4-(1-aminocyclobutyl)phenyl]-2-phenyl-8-(1H-pyrazol-4-yl)chromen-4-one;hydrochloride?
3-[4-(1-aminocyclobutyl)phenyl]-2-phenyl-8-(1H-pyrazol-4-yl)chromen-4-one;hydrochloride has a molecular weight of 469.97 g/mol, XLogP of 6.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-aminocyclobutyl)phenyl]-2-phenyl-8-(1H-pyrazol-4-yl)chromen-4-one;hydrochloride is sourced from PubChem (CID 67067845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).