(4-chloro-3-nitrophenyl)-(4-cyclopropyl-2-phenylpiperazin-1-yl)methanone

C20H20ClN3O3 — CID 90566740

IUPAC(4-chloro-3-nitrophenyl)-(4-cyclopropyl-2-phenylpiperazin-1-yl)methanone
SMILESO=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CCN(C2CC2)CC1c1ccccc1
InChIInChI=1S/C20H20ClN3O3/c21-17-9-6-15(12-18(17)24(26)27)20(25)23-11-10-22(16-7-8-16)13-19(23)14-4-2-1-3-5-14/h1-6,9,12,16,19H,7-8,10-11,13H2
InChIKeyFXLCFWXMCQAKED-UHFFFAOYSA-N
MW385.85 g/mol
LogP3.91
Rot. Bonds4

About (4-chloro-3-nitrophenyl)-(4-cyclopropyl-2-phenylpiperazin-1-yl)methanone

(4-chloro-3-nitrophenyl)-(4-cyclopropyl-2-phenylpiperazin-1-yl)methanone (PubChem CID 90566740) has the molecular formula C20H20ClN3O3 and a molecular weight of 385.85 g/mol. Its IUPAC name is (4-chloro-3-nitrophenyl)-(4-cyclopropyl-2-phenylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(4-chloro-3-nitrophenyl)-(4-cyclopropyl-2-phenylpiperazin-1-yl)methanone
PubChem CID90566740
Molecular FormulaC20H20ClN3O3
Molecular Weight385.85 g/mol
Exact Mass385.12
IUPAC Name(4-chloro-3-nitrophenyl)-(4-cyclopropyl-2-phenylpiperazin-1-yl)methanone
SMILESO=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CCN(C2CC2)CC1c1ccccc1
InChIInChI=1S/C20H20ClN3O3/c21-17-9-6-15(12-18(17)24(26)27)20(25)23-11-10-22(16-7-8-16)13-19(23)14-4-2-1-3-5-14/h1-6,9,12,16,19H,7-8,10-11,13H2
InChIKeyFXLCFWXMCQAKED-UHFFFAOYSA-N
XLogP3.91
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.85
LogP ≤ 53.91
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-cyclopropyl-2-phenylpiperazin-1-yl)-(3-fluorophenyl)methanone
CID 90566717
2,1,3-benzothiadiazol-5-yl-(4-cyclopropyl-2-phenylpiperazin-1-yl)methanone
CID 90566856
3H-benzimidazol-5-yl-(4-cyclopropyl-2-phenylpiperazin-1-yl)methanone
CID 90566646
(4-chloro-3-nitrophenyl)-(3-phenylazepan-1-yl)methanone
CID 90608463
(4-chloro-3-nitrophenyl)-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)methanone
CID 5091400
(4-chloro-3-nitrophenyl)-[(2S)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 7295782
4-cyclopropyl-N-(3,4-dichlorophenyl)-2-phenylpiperazine-1-carboxamide
CID 90566886
(4-chloro-3-nitrophenyl)-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
CID 9245771
(4-chloro-3-nitrophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 107877647
(4-chloro-3-nitrophenyl)-[(3R)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone
CID 40786528
cyclopentyl 4-cyclopropyl-2-phenylpiperazine-1-carboxylate
CID 71801336
(2-chloro-5-nitrophenyl)-[2-phenyl-4-(trifluoromethyl)piperazin-1-yl]methanone
CID 69096539

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-nitrophenyl)-(4-cyclopropyl-2-phenylpiperazin-1-yl)methanone?
The IUPAC name of (4-chloro-3-nitrophenyl)-(4-cyclopropyl-2-phenylpiperazin-1-yl)methanone (CID 90566740) is (4-chloro-3-nitrophenyl)-(4-cyclopropyl-2-phenylpiperazin-1-yl)methanone.
What is the SMILES notation for (4-chloro-3-nitrophenyl)-(4-cyclopropyl-2-phenylpiperazin-1-yl)methanone?
The canonical SMILES for (4-chloro-3-nitrophenyl)-(4-cyclopropyl-2-phenylpiperazin-1-yl)methanone is O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CCN(C2CC2)CC1c1ccccc1.
What is the InChIKey of (4-chloro-3-nitrophenyl)-(4-cyclopropyl-2-phenylpiperazin-1-yl)methanone?
The InChIKey is FXLCFWXMCQAKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O3/c21-17-9-6-15(12-18(17)24(26)27)20(25)23-11-10-22(16-7-8-16)13-19(23)14-4-2-1-3-5-14/h1-6,9,12,16,19H,7-8,10-11,13H2.
What are the key properties of (4-chloro-3-nitrophenyl)-(4-cyclopropyl-2-phenylpiperazin-1-yl)methanone?
(4-chloro-3-nitrophenyl)-(4-cyclopropyl-2-phenylpiperazin-1-yl)methanone has a molecular weight of 385.85 g/mol, XLogP of 3.91, 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)-(4-cyclopropyl-2-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 90566740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).