(4-chloro-3-nitrophenyl)-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)methanone

C22H16ClN3O3 — CID 5091400

IUPAC(4-chloro-3-nitrophenyl)-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)methanone
SMILESO=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1N=C(c2ccccc2)CC1c1ccccc1
InChIInChI=1S/C22H16ClN3O3/c23-18-12-11-17(13-21(18)26(28)29)22(27)25-20(16-9-5-2-6-10-16)14-19(24-25)15-7-3-1-4-8-15/h1-13,20H,14H2
InChIKeyDDNNWOUFZMOSDO-UHFFFAOYSA-N
MW405.84 g/mol
LogP5.24
Rot. Bonds4

About (4-chloro-3-nitrophenyl)-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)methanone

(4-chloro-3-nitrophenyl)-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)methanone (PubChem CID 5091400) has the molecular formula C22H16ClN3O3 and a molecular weight of 405.84 g/mol. Its IUPAC name is (4-chloro-3-nitrophenyl)-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)methanone.

Molecular Properties

Compound Name(4-chloro-3-nitrophenyl)-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)methanone
PubChem CID5091400
Molecular FormulaC22H16ClN3O3
Molecular Weight405.84 g/mol
Exact Mass405.09
IUPAC Name(4-chloro-3-nitrophenyl)-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)methanone
SMILESO=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1N=C(c2ccccc2)CC1c1ccccc1
InChIInChI=1S/C22H16ClN3O3/c23-18-12-11-17(13-21(18)26(28)29)22(27)25-20(16-9-5-2-6-10-16)14-19(24-25)15-7-3-1-4-8-15/h1-13,20H,14H2
InChIKeyDDNNWOUFZMOSDO-UHFFFAOYSA-N
XLogP5.24
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.84
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-chloro-3-nitrophenyl)-[(3R)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone
CID 40786528
[5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-(4-nitrophenyl)methanone
CID 4073138
[(3S)-5-(4-methylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 1420169
(4-chloro-3-nitrophenyl)-(4-cyclopropyl-2-phenylpiperazin-1-yl)methanone
CID 90566740
1-[(3S)-5-(3-nitrophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 704630
1-[5-(3,4-dichlorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 5083839
(4-chloro-3-nitrophenyl)-[(2S)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 7295782
(4-chloro-3-nitrophenyl)-(3-phenylazepan-1-yl)methanone
CID 90608463
[3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 3098588
[(7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-chloro-3-nitrophenyl)methanone
CID 6147333
2,2,2-trifluoro-1-[5-(3-nitrophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 86805905
[(3R)-5-(4-methoxyphenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-(3-nitrophenyl)methanone
CID 40653516

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-nitrophenyl)-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)methanone?
The IUPAC name of (4-chloro-3-nitrophenyl)-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)methanone (CID 5091400) is (4-chloro-3-nitrophenyl)-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)methanone.
What is the SMILES notation for (4-chloro-3-nitrophenyl)-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)methanone?
The canonical SMILES for (4-chloro-3-nitrophenyl)-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)methanone is O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1N=C(c2ccccc2)CC1c1ccccc1.
What is the InChIKey of (4-chloro-3-nitrophenyl)-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)methanone?
The InChIKey is DDNNWOUFZMOSDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN3O3/c23-18-12-11-17(13-21(18)26(28)29)22(27)25-20(16-9-5-2-6-10-16)14-19(24-25)15-7-3-1-4-8-15/h1-13,20H,14H2.
What are the key properties of (4-chloro-3-nitrophenyl)-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)methanone?
(4-chloro-3-nitrophenyl)-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)methanone has a molecular weight of 405.84 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-nitrophenyl)-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)methanone is sourced from PubChem (CID 5091400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).