2-[(Z)-1-chloro-2-(1-phenylpyrazol-4-yl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate

C20H12ClN4O3- — CID 135725634

IUPAC2-[(Z)-1-chloro-2-(1-phenylpyrazol-4-yl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate
SMILESO=C([O-])c1ccc2c(=O)[nH]c(/C(Cl)=C/c3cnn(-c4ccccc4)c3)nc2c1
InChIInChI=1S/C20H13ClN4O3/c21-16(8-12-10-22-25(11-12)14-4-2-1-3-5-14)18-23-17-9-13(20(27)28)6-7-15(17)19(26)24-18/h1-11H,(H,27,28)(H,23,24,26)/p-1/b16-8-
InChIKeyANXQTDPMTROYHX-PXNMLYILSA-M
MW391.79 g/mol
LogP2.21
Rot. Bonds4

About 2-[(Z)-1-chloro-2-(1-phenylpyrazol-4-yl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate

2-[(Z)-1-chloro-2-(1-phenylpyrazol-4-yl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate (PubChem CID 135725634) has the molecular formula C20H12ClN4O3- and a molecular weight of 391.79 g/mol. Its IUPAC name is 2-[(Z)-1-chloro-2-(1-phenylpyrazol-4-yl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate.

Molecular Properties

Compound Name2-[(Z)-1-chloro-2-(1-phenylpyrazol-4-yl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate
PubChem CID135725634
Molecular FormulaC20H12ClN4O3-
Molecular Weight391.79 g/mol
Exact Mass391.06
IUPAC Name2-[(Z)-1-chloro-2-(1-phenylpyrazol-4-yl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate
SMILESO=C([O-])c1ccc2c(=O)[nH]c(/C(Cl)=C/c3cnn(-c4ccccc4)c3)nc2c1
InChIInChI=1S/C20H13ClN4O3/c21-16(8-12-10-22-25(11-12)14-4-2-1-3-5-14)18-23-17-9-13(20(27)28)6-7-15(17)19(26)24-18/h1-11H,(H,27,28)(H,23,24,26)/p-1/b16-8-
InChIKeyANXQTDPMTROYHX-PXNMLYILSA-M
XLogP2.21
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.79
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-chloro-2-(1-phenylpyrazol-4-yl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate?
The IUPAC name of 2-[(Z)-1-chloro-2-(1-phenylpyrazol-4-yl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate (CID 135725634) is 2-[(Z)-1-chloro-2-(1-phenylpyrazol-4-yl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate.
What is the SMILES notation for 2-[(Z)-1-chloro-2-(1-phenylpyrazol-4-yl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate?
The canonical SMILES for 2-[(Z)-1-chloro-2-(1-phenylpyrazol-4-yl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate is O=C([O-])c1ccc2c(=O)[nH]c(/C(Cl)=C/c3cnn(-c4ccccc4)c3)nc2c1.
What is the InChIKey of 2-[(Z)-1-chloro-2-(1-phenylpyrazol-4-yl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate?
The InChIKey is ANXQTDPMTROYHX-PXNMLYILSA-M. The full InChI is InChI=1S/C20H13ClN4O3/c21-16(8-12-10-22-25(11-12)14-4-2-1-3-5-14)18-23-17-9-13(20(27)28)6-7-15(17)19(26)24-18/h1-11H,(H,27,28)(H,23,24,26)/p-1/b16-8-.
What are the key properties of 2-[(Z)-1-chloro-2-(1-phenylpyrazol-4-yl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate?
2-[(Z)-1-chloro-2-(1-phenylpyrazol-4-yl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate has a molecular weight of 391.79 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-chloro-2-(1-phenylpyrazol-4-yl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate is sourced from PubChem (CID 135725634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).