2-[(E)-2-(1-benzylpyrazol-4-yl)-1-chloroethenyl]-3H-quinazolin-4-one

C20H15ClN4O — CID 135996402

IUPAC2-[(E)-2-(1-benzylpyrazol-4-yl)-1-chloroethenyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(/C(Cl)=C\c2cnn(Cc3ccccc3)c2)nc2ccccc12
InChIInChI=1S/C20H15ClN4O/c21-17(19-23-18-9-5-4-8-16(18)20(26)24-19)10-15-11-22-25(13-15)12-14-6-2-1-3-7-14/h1-11,13H,12H2,(H,23,24,26)/b17-10+
InChIKeyRUCDAXYIWZFHRD-LICLKQGHSA-N
MW362.82 g/mol
LogP3.90
Rot. Bonds4

About 2-[(E)-2-(1-benzylpyrazol-4-yl)-1-chloroethenyl]-3H-quinazolin-4-one

2-[(E)-2-(1-benzylpyrazol-4-yl)-1-chloroethenyl]-3H-quinazolin-4-one (PubChem CID 135996402) has the molecular formula C20H15ClN4O and a molecular weight of 362.82 g/mol. Its IUPAC name is 2-[(E)-2-(1-benzylpyrazol-4-yl)-1-chloroethenyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(E)-2-(1-benzylpyrazol-4-yl)-1-chloroethenyl]-3H-quinazolin-4-one
PubChem CID135996402
Molecular FormulaC20H15ClN4O
Molecular Weight362.82 g/mol
Exact Mass362.09
IUPAC Name2-[(E)-2-(1-benzylpyrazol-4-yl)-1-chloroethenyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(/C(Cl)=C\c2cnn(Cc3ccccc3)c2)nc2ccccc12
InChIInChI=1S/C20H15ClN4O/c21-17(19-23-18-9-5-4-8-16(18)20(26)24-19)10-15-11-22-25(13-15)12-14-6-2-1-3-7-14/h1-11,13H,12H2,(H,23,24,26)/b17-10+
InChIKeyRUCDAXYIWZFHRD-LICLKQGHSA-N
XLogP3.90
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.82
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(Z)-1-chloro-2-[3-[(Z)-2-chloro-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]phenyl]ethenyl]-3H-quinazolin-4-one
CID 135868153
2-[(E)-1-chloro-2-(2-phenylpyrimidin-5-yl)ethenyl]-3H-quinazolin-4-one
CID 135960496
2-[(Z)-1-chloro-2-(4-fluorophenyl)ethenyl]-3H-quinazolin-4-one
CID 135847750
2-[1-(1-benzylpyrazol-4-yl)prop-1-en-2-yl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 127265602
2-methoxyethyl 2-[(Z)-2-(1-benzylpyrazol-4-yl)-1-chloroethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 34427285
2-[(Z)-1-chloro-2-(4-propan-2-ylphenyl)ethenyl]-3H-quinazolin-4-one
CID 135789519
2-[(Z)-1-chloro-2-(1-phenylpyrazol-4-yl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135725634
2-[(E)-1-chloro-2-(4-propan-2-yloxyphenyl)ethenyl]-3H-quinazolin-4-one
CID 137270114
2-[(Z)-1-chloro-2-(2,4-dichlorophenyl)ethenyl]-3H-quinazolin-4-one
CID 137300044
6-chloro-2-[(Z)-1-chloro-2-phenylethenyl]-3H-quinazolin-4-one
CID 135817921
2-[1-chloro-2-[1-(2-chloroethyl)pyrazol-4-yl]ethenyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 75978246
2-[(Z)-1-chloro-2-[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]ethenyl]-3H-quinazolin-4-one
CID 135938950

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(1-benzylpyrazol-4-yl)-1-chloroethenyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(E)-2-(1-benzylpyrazol-4-yl)-1-chloroethenyl]-3H-quinazolin-4-one (CID 135996402) is 2-[(E)-2-(1-benzylpyrazol-4-yl)-1-chloroethenyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(E)-2-(1-benzylpyrazol-4-yl)-1-chloroethenyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(E)-2-(1-benzylpyrazol-4-yl)-1-chloroethenyl]-3H-quinazolin-4-one is O=c1[nH]c(/C(Cl)=C\c2cnn(Cc3ccccc3)c2)nc2ccccc12.
What is the InChIKey of 2-[(E)-2-(1-benzylpyrazol-4-yl)-1-chloroethenyl]-3H-quinazolin-4-one?
The InChIKey is RUCDAXYIWZFHRD-LICLKQGHSA-N. The full InChI is InChI=1S/C20H15ClN4O/c21-17(19-23-18-9-5-4-8-16(18)20(26)24-19)10-15-11-22-25(13-15)12-14-6-2-1-3-7-14/h1-11,13H,12H2,(H,23,24,26)/b17-10+.
What are the key properties of 2-[(E)-2-(1-benzylpyrazol-4-yl)-1-chloroethenyl]-3H-quinazolin-4-one?
2-[(E)-2-(1-benzylpyrazol-4-yl)-1-chloroethenyl]-3H-quinazolin-4-one has a molecular weight of 362.82 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(1-benzylpyrazol-4-yl)-1-chloroethenyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135996402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).