2-[1-chloro-2-(2-methylpyrazol-3-yl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylic acid

C15H11ClN4O3 — CID 154747117

IUPAC2-[1-chloro-2-(2-methylpyrazol-3-yl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylic acid
SMILESCn1nccc1C=C(Cl)c1nc2cc(C(=O)O)ccc2c(=O)[nH]1
InChIInChI=1S/C15H11ClN4O3/c1-20-9(4-5-17-20)7-11(16)13-18-12-6-8(15(22)23)2-3-10(12)14(21)19-13/h2-7H,1H3,(H,22,23)(H,18,19,21)
InChIKeyXKPCYVFWCHOQAZ-UHFFFAOYSA-N
MW330.73 g/mol
LogP2.09
Rot. Bonds3

About 2-[1-chloro-2-(2-methylpyrazol-3-yl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylic acid

2-[1-chloro-2-(2-methylpyrazol-3-yl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylic acid (PubChem CID 154747117) has the molecular formula C15H11ClN4O3 and a molecular weight of 330.73 g/mol. Its IUPAC name is 2-[1-chloro-2-(2-methylpyrazol-3-yl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylic acid.

Molecular Properties

Compound Name2-[1-chloro-2-(2-methylpyrazol-3-yl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylic acid
PubChem CID154747117
Molecular FormulaC15H11ClN4O3
Molecular Weight330.73 g/mol
Exact Mass330.05
IUPAC Name2-[1-chloro-2-(2-methylpyrazol-3-yl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylic acid
SMILESCn1nccc1C=C(Cl)c1nc2cc(C(=O)O)ccc2c(=O)[nH]1
InChIInChI=1S/C15H11ClN4O3/c1-20-9(4-5-17-20)7-11(16)13-18-12-6-8(15(22)23)2-3-10(12)14(21)19-13/h2-7H,1H3,(H,22,23)(H,18,19,21)
InChIKeyXKPCYVFWCHOQAZ-UHFFFAOYSA-N
XLogP2.09
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.73
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(Z)-1-chloro-2-(4-methylphenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylic acid
CID 135789434
2-[(Z)-1-chloro-2-(4-fluorophenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylic acid
CID 135847734
2-[(Z)-1-chloro-2-(3,5-dimethoxyphenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylic acid
CID 135789452
2-[(E)-1-chloro-2-[3-methoxy-4-(2-methylpropoxy)phenyl]ethenyl]-4-oxo-3H-quinazoline-7-carboxylic acid
CID 154810553
2-[(Z)-1-chloro-2-(5-methylthiophen-2-yl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135745942
methyl 2-[(Z)-2-(4-bromophenyl)-1-chloroethenyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135736499
2-[(Z)-1-chloro-2-(1-phenylpyrazol-4-yl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135725634
methyl 2-[1-chloro-2-(3-methyl-2-pyridinyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 136522236
2-[(Z)-1-chloro-2-(4-cyanophenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135847743
methyl 2-[(Z)-1-chloro-2-(3-cyanophenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 137309548
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
7-chloro-2-[(Z)-1-chloro-2-(3-chlorophenyl)ethenyl]-3H-quinazolin-4-one
CID 135809695

Frequently Asked Questions

What is the IUPAC name of 2-[1-chloro-2-(2-methylpyrazol-3-yl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylic acid?
The IUPAC name of 2-[1-chloro-2-(2-methylpyrazol-3-yl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylic acid (CID 154747117) is 2-[1-chloro-2-(2-methylpyrazol-3-yl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylic acid.
What is the SMILES notation for 2-[1-chloro-2-(2-methylpyrazol-3-yl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylic acid?
The canonical SMILES for 2-[1-chloro-2-(2-methylpyrazol-3-yl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylic acid is Cn1nccc1C=C(Cl)c1nc2cc(C(=O)O)ccc2c(=O)[nH]1.
What is the InChIKey of 2-[1-chloro-2-(2-methylpyrazol-3-yl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylic acid?
The InChIKey is XKPCYVFWCHOQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN4O3/c1-20-9(4-5-17-20)7-11(16)13-18-12-6-8(15(22)23)2-3-10(12)14(21)19-13/h2-7H,1H3,(H,22,23)(H,18,19,21).
What are the key properties of 2-[1-chloro-2-(2-methylpyrazol-3-yl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylic acid?
2-[1-chloro-2-(2-methylpyrazol-3-yl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylic acid has a molecular weight of 330.73 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-chloro-2-(2-methylpyrazol-3-yl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylic acid is sourced from PubChem (CID 154747117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).