(2S)-2-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-3-propyl-1,2-dihydroquinazolin-4-one

C22H23ClN4O — CID 9009219

IUPAC(2S)-2-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-3-propyl-1,2-dihydroquinazolin-4-one
SMILESCCCN1C(=O)c2ccccc2N[C@@H]1c1c(C)nn(Cc2ccccc2)c1Cl
InChIInChI=1S/C22H23ClN4O/c1-3-13-26-21(24-18-12-8-7-11-17(18)22(26)28)19-15(2)25-27(20(19)23)14-16-9-5-4-6-10-16/h4-12,21,24H,3,13-14H2,1-2H3/t21-/m0/s1
InChIKeyRRYAQEMNVZDQJN-NRFANRHFSA-N
MW394.91 g/mol
LogP4.87
Rot. Bonds5

About (2S)-2-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-3-propyl-1,2-dihydroquinazolin-4-one

(2S)-2-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-3-propyl-1,2-dihydroquinazolin-4-one (PubChem CID 9009219) has the molecular formula C22H23ClN4O and a molecular weight of 394.91 g/mol. Its IUPAC name is (2S)-2-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-3-propyl-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name(2S)-2-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-3-propyl-1,2-dihydroquinazolin-4-one
PubChem CID9009219
Molecular FormulaC22H23ClN4O
Molecular Weight394.91 g/mol
Exact Mass394.16
IUPAC Name(2S)-2-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-3-propyl-1,2-dihydroquinazolin-4-one
SMILESCCCN1C(=O)c2ccccc2N[C@@H]1c1c(C)nn(Cc2ccccc2)c1Cl
InChIInChI=1S/C22H23ClN4O/c1-3-13-26-21(24-18-12-8-7-11-17(18)22(26)28)19-15(2)25-27(20(19)23)14-16-9-5-4-6-10-16/h4-12,21,24H,3,13-14H2,1-2H3/t21-/m0/s1
InChIKeyRRYAQEMNVZDQJN-NRFANRHFSA-N
XLogP4.87
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.91
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one
CID 41024222
(2R)-2-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one
CID 9296902
(2R)-2-(2-methylphenyl)-3-propyl-1,2-dihydroquinazolin-4-one
CID 40709314
(2S)-2-(3,4-dichlorophenyl)-3-propyl-1,2-dihydroquinazolin-4-one
CID 875044
(2R)-2-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[[(2R)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one
CID 40972699
3-propyl-2-(thiadiazol-4-yl)-1,2-dihydroquinazolin-4-one
CID 47061151
(2S)-2-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-3-phenyl-1,2-dihydroquinazolin-4-one
CID 1277249
2-[4-(dimethylamino)phenyl]-3-propyl-1,2-dihydroquinazolin-4-one
CID 42915079
(2S)-2-(4-methoxyphenyl)-3-propyl-1,2-dihydroquinazolin-4-one
CID 720958
(2R)-2-[4-(dimethylamino)phenyl]-3-propyl-1,2-dihydroquinazolin-4-one
CID 9009003
3-benzyl-2-(2-chloroquinolin-3-yl)-1,2-dihydroquinazolin-4-one
CID 5134297
7-chloro-2-(2-phenyltriazol-4-yl)-3-propyl-1,2-dihydroquinazolin-4-one
CID 60525619

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-3-propyl-1,2-dihydroquinazolin-4-one?
The IUPAC name of (2S)-2-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-3-propyl-1,2-dihydroquinazolin-4-one (CID 9009219) is (2S)-2-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-3-propyl-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for (2S)-2-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-3-propyl-1,2-dihydroquinazolin-4-one?
The canonical SMILES for (2S)-2-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-3-propyl-1,2-dihydroquinazolin-4-one is CCCN1C(=O)c2ccccc2N[C@@H]1c1c(C)nn(Cc2ccccc2)c1Cl.
What is the InChIKey of (2S)-2-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-3-propyl-1,2-dihydroquinazolin-4-one?
The InChIKey is RRYAQEMNVZDQJN-NRFANRHFSA-N. The full InChI is InChI=1S/C22H23ClN4O/c1-3-13-26-21(24-18-12-8-7-11-17(18)22(26)28)19-15(2)25-27(20(19)23)14-16-9-5-4-6-10-16/h4-12,21,24H,3,13-14H2,1-2H3/t21-/m0/s1.
What are the key properties of (2S)-2-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-3-propyl-1,2-dihydroquinazolin-4-one?
(2S)-2-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-3-propyl-1,2-dihydroquinazolin-4-one has a molecular weight of 394.91 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-3-propyl-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 9009219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).