2-methyl-3-[(E)-[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]quinazolin-4-one

C20H17N5O — CID 135549728

IUPAC2-methyl-3-[(E)-[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]quinazolin-4-one
SMILESCc1ccc(-c2[nH]ncc2/C=N/n2c(C)nc3ccccc3c2=O)cc1
InChIInChI=1S/C20H17N5O/c1-13-7-9-15(10-8-13)19-16(11-21-24-19)12-22-25-14(2)23-18-6-4-3-5-17(18)20(25)26/h3-12H,1-2H3,(H,21,24)/b22-12+
InChIKeyCEXFNDZVSGGKHD-WSDLNYQXSA-N
MW343.39 g/mol
LogP3.29
Rot. Bonds3

About 2-methyl-3-[(E)-[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]quinazolin-4-one

2-methyl-3-[(E)-[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]quinazolin-4-one (PubChem CID 135549728) has the molecular formula C20H17N5O and a molecular weight of 343.39 g/mol. Its IUPAC name is 2-methyl-3-[(E)-[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name2-methyl-3-[(E)-[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]quinazolin-4-one
PubChem CID135549728
Molecular FormulaC20H17N5O
Molecular Weight343.39 g/mol
Exact Mass343.14
IUPAC Name2-methyl-3-[(E)-[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]quinazolin-4-one
SMILESCc1ccc(-c2[nH]ncc2/C=N/n2c(C)nc3ccccc3c2=O)cc1
InChIInChI=1S/C20H17N5O/c1-13-7-9-15(10-8-13)19-16(11-21-24-19)12-22-25-14(2)23-18-6-4-3-5-17(18)20(25)26/h3-12H,1-2H3,(H,21,24)/b22-12+
InChIKeyCEXFNDZVSGGKHD-WSDLNYQXSA-N
XLogP3.29
TPSA75.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-benzyl-6-(1H-pyrazol-4-yl)quinazolin-4(3H)-one
CID 154815729
3-benzyl-7-(1H-pyrazol-4-yl)quinazolin-4(3H)-one
CID 154815730
2-[(3S,4R)-4-phenylpyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one
CID 136218660
2-methyl-3-{[(E)-(3-phenyl-1H-pyrazol-4-yl)methylidene]amino}quinazolin-4(3H)-one
CID 135628194
1-[2-amino-4-(1H-pyrazol-3-yl)phenyl]-2-[(1S,2R,4R)-4-benzoyl-2-methyl-piperazin-1-yl]ethane-1,2-dione
CID 44191579
2-[(1R)-1-amino-2-[3-(trifluoromethyl)phenyl]ethyl]-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one
CID 135894301
2-[(1S)-1-amino-2-(4-fluorophenyl)ethyl]-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one
CID 135894362
2-cyclopropyl-6-(1H-pyrazol-4-yl)quinazolin-4(3H)-one
CID 136030688
2-[(1R)-1-amino-2-(3-fluorophenyl)ethyl]-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one
CID 136240946
2-[(1R)-1-amino-2-(3,4-difluorophenyl)ethyl]-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one
CID 136241013
2-[(1S)-1-amino-2-phenylethyl]-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one
CID 136241014
2-[(1R)-1-amino-2-(4-fluorophenyl)ethyl]-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one
CID 136252259

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(E)-[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]quinazolin-4-one?
The IUPAC name of 2-methyl-3-[(E)-[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]quinazolin-4-one (CID 135549728) is 2-methyl-3-[(E)-[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]quinazolin-4-one.
What is the SMILES notation for 2-methyl-3-[(E)-[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]quinazolin-4-one?
The canonical SMILES for 2-methyl-3-[(E)-[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]quinazolin-4-one is Cc1ccc(-c2[nH]ncc2/C=N/n2c(C)nc3ccccc3c2=O)cc1.
What is the InChIKey of 2-methyl-3-[(E)-[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]quinazolin-4-one?
The InChIKey is CEXFNDZVSGGKHD-WSDLNYQXSA-N. The full InChI is InChI=1S/C20H17N5O/c1-13-7-9-15(10-8-13)19-16(11-21-24-19)12-22-25-14(2)23-18-6-4-3-5-17(18)20(25)26/h3-12H,1-2H3,(H,21,24)/b22-12+.
What are the key properties of 2-methyl-3-[(E)-[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]quinazolin-4-one?
2-methyl-3-[(E)-[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]quinazolin-4-one has a molecular weight of 343.39 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(E)-[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 135549728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).