(2S)-2-[1-[(4-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-2,3-dihydro-1H-quinazolin-4-one

C24H19ClN4O — CID 40632854

IUPAC(2S)-2-[1-[(4-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-2,3-dihydro-1H-quinazolin-4-one
SMILESO=C1N[C@@H](c2cn(Cc3ccc(Cl)cc3)nc2-c2ccccc2)Nc2ccccc21
InChIInChI=1S/C24H19ClN4O/c25-18-12-10-16(11-13-18)14-29-15-20(22(28-29)17-6-2-1-3-7-17)23-26-21-9-5-4-8-19(21)24(30)27-23/h1-13,15,23,26H,14H2,(H,27,30)/t23-/m0/s1
InChIKeyCIUZVEMGEDOOFQ-QHCPKHFHSA-N
MW414.90 g/mol
LogP5.11
Rot. Bonds4

About (2S)-2-[1-[(4-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-2,3-dihydro-1H-quinazolin-4-one

(2S)-2-[1-[(4-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-2,3-dihydro-1H-quinazolin-4-one (PubChem CID 40632854) has the molecular formula C24H19ClN4O and a molecular weight of 414.90 g/mol. Its IUPAC name is (2S)-2-[1-[(4-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-2,3-dihydro-1H-quinazolin-4-one.

Molecular Properties

Compound Name(2S)-2-[1-[(4-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-2,3-dihydro-1H-quinazolin-4-one
PubChem CID40632854
Molecular FormulaC24H19ClN4O
Molecular Weight414.90 g/mol
Exact Mass414.12
IUPAC Name(2S)-2-[1-[(4-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-2,3-dihydro-1H-quinazolin-4-one
SMILESO=C1N[C@@H](c2cn(Cc3ccc(Cl)cc3)nc2-c2ccccc2)Nc2ccccc21
InChIInChI=1S/C24H19ClN4O/c25-18-12-10-16(11-13-18)14-29-15-20(22(28-29)17-6-2-1-3-7-17)23-26-21-9-5-4-8-19(21)24(30)27-23/h1-13,15,23,26H,14H2,(H,27,30)/t23-/m0/s1
InChIKeyCIUZVEMGEDOOFQ-QHCPKHFHSA-N
XLogP5.11
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.90
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-[(4-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-2,3-dihydro-1H-quinazolin-4-one?
The IUPAC name of (2S)-2-[1-[(4-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-2,3-dihydro-1H-quinazolin-4-one (CID 40632854) is (2S)-2-[1-[(4-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-2,3-dihydro-1H-quinazolin-4-one.
What is the SMILES notation for (2S)-2-[1-[(4-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-2,3-dihydro-1H-quinazolin-4-one?
The canonical SMILES for (2S)-2-[1-[(4-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-2,3-dihydro-1H-quinazolin-4-one is O=C1N[C@@H](c2cn(Cc3ccc(Cl)cc3)nc2-c2ccccc2)Nc2ccccc21.
What is the InChIKey of (2S)-2-[1-[(4-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-2,3-dihydro-1H-quinazolin-4-one?
The InChIKey is CIUZVEMGEDOOFQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H19ClN4O/c25-18-12-10-16(11-13-18)14-29-15-20(22(28-29)17-6-2-1-3-7-17)23-26-21-9-5-4-8-19(21)24(30)27-23/h1-13,15,23,26H,14H2,(H,27,30)/t23-/m0/s1.
What are the key properties of (2S)-2-[1-[(4-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-2,3-dihydro-1H-quinazolin-4-one?
(2S)-2-[1-[(4-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-2,3-dihydro-1H-quinazolin-4-one has a molecular weight of 414.90 g/mol, XLogP of 5.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-[(4-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-2,3-dihydro-1H-quinazolin-4-one is sourced from PubChem (CID 40632854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).