2-[amino-(4-chlorophenyl)methyl]-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one

C18H14ClN5O — CID 135894363

IUPAC2-[amino-(4-chlorophenyl)methyl]-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one
SMILESNC(c1ccc(Cl)cc1)c1nc2ccc(-c3cn[nH]c3)cc2c(=O)[nH]1
InChIInChI=1S/C18H14ClN5O/c19-13-4-1-10(2-5-13)16(20)17-23-15-6-3-11(12-8-21-22-9-12)7-14(15)18(25)24-17/h1-9,16H,20H2,(H,21,22)(H,23,24,25)
InChIKeyKHLBPEISKHAEMP-UHFFFAOYSA-N
MW351.80 g/mol
LogP3.01
Rot. Bonds3

About 2-[amino-(4-chlorophenyl)methyl]-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one

2-[amino-(4-chlorophenyl)methyl]-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one (PubChem CID 135894363) has the molecular formula C18H14ClN5O and a molecular weight of 351.80 g/mol. Its IUPAC name is 2-[amino-(4-chlorophenyl)methyl]-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[amino-(4-chlorophenyl)methyl]-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one
PubChem CID135894363
Molecular FormulaC18H14ClN5O
Molecular Weight351.80 g/mol
Exact Mass351.09
IUPAC Name2-[amino-(4-chlorophenyl)methyl]-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one
SMILESNC(c1ccc(Cl)cc1)c1nc2ccc(-c3cn[nH]c3)cc2c(=O)[nH]1
InChIInChI=1S/C18H14ClN5O/c19-13-4-1-10(2-5-13)16(20)17-23-15-6-3-11(12-8-21-22-9-12)7-14(15)18(25)24-17/h1-9,16H,20H2,(H,21,22)(H,23,24,25)
InChIKeyKHLBPEISKHAEMP-UHFFFAOYSA-N
XLogP3.01
TPSA100.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.80
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[amino-(4-chlorophenyl)methyl]-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one?
The IUPAC name of 2-[amino-(4-chlorophenyl)methyl]-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one (CID 135894363) is 2-[amino-(4-chlorophenyl)methyl]-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one.
What is the SMILES notation for 2-[amino-(4-chlorophenyl)methyl]-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one?
The canonical SMILES for 2-[amino-(4-chlorophenyl)methyl]-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one is NC(c1ccc(Cl)cc1)c1nc2ccc(-c3cn[nH]c3)cc2c(=O)[nH]1.
What is the InChIKey of 2-[amino-(4-chlorophenyl)methyl]-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one?
The InChIKey is KHLBPEISKHAEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN5O/c19-13-4-1-10(2-5-13)16(20)17-23-15-6-3-11(12-8-21-22-9-12)7-14(15)18(25)24-17/h1-9,16H,20H2,(H,21,22)(H,23,24,25).
What are the key properties of 2-[amino-(4-chlorophenyl)methyl]-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one?
2-[amino-(4-chlorophenyl)methyl]-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one has a molecular weight of 351.80 g/mol, XLogP of 3.01, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino-(4-chlorophenyl)methyl]-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one is sourced from PubChem (CID 135894363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).