(5-chloro-2-nitrophenyl)-[4-(6-cyclopropylpyridazin-3-yl)piperazin-1-yl]methanone

C18H18ClN5O3 — CID 122279281

IUPAC(5-chloro-2-nitrophenyl)-[4-(6-cyclopropylpyridazin-3-yl)piperazin-1-yl]methanone
SMILESO=C(c1cc(Cl)ccc1[N+](=O)[O-])N1CCN(c2ccc(C3CC3)nn2)CC1
InChIInChI=1S/C18H18ClN5O3/c19-13-3-5-16(24(26)27)14(11-13)18(25)23-9-7-22(8-10-23)17-6-4-15(20-21-17)12-1-2-12/h3-6,11-12H,1-2,7-10H2
InChIKeyWQTYONVQZUQBNT-UHFFFAOYSA-N
MW387.83 g/mol
LogP2.88
Rot. Bonds4

About (5-chloro-2-nitrophenyl)-[4-(6-cyclopropylpyridazin-3-yl)piperazin-1-yl]methanone

(5-chloro-2-nitrophenyl)-[4-(6-cyclopropylpyridazin-3-yl)piperazin-1-yl]methanone (PubChem CID 122279281) has the molecular formula C18H18ClN5O3 and a molecular weight of 387.83 g/mol. Its IUPAC name is (5-chloro-2-nitrophenyl)-[4-(6-cyclopropylpyridazin-3-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-2-nitrophenyl)-[4-(6-cyclopropylpyridazin-3-yl)piperazin-1-yl]methanone
PubChem CID122279281
Molecular FormulaC18H18ClN5O3
Molecular Weight387.83 g/mol
Exact Mass387.11
IUPAC Name(5-chloro-2-nitrophenyl)-[4-(6-cyclopropylpyridazin-3-yl)piperazin-1-yl]methanone
SMILESO=C(c1cc(Cl)ccc1[N+](=O)[O-])N1CCN(c2ccc(C3CC3)nn2)CC1
InChIInChI=1S/C18H18ClN5O3/c19-13-3-5-16(24(26)27)14(11-13)18(25)23-9-7-22(8-10-23)17-6-4-15(20-21-17)12-1-2-12/h3-6,11-12H,1-2,7-10H2
InChIKeyWQTYONVQZUQBNT-UHFFFAOYSA-N
XLogP2.88
TPSA92.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.83
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(5-chloro-2-nitrophenyl)-[4-(6-pyridin-2-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 121058234
(5-chloro-2-nitrophenyl)-(4-cyclopropylpiperazin-1-yl)methanone
CID 61052709
(4-bromopiperidin-1-yl)-(5-chloro-2-nitrophenyl)methanone
CID 80662676
(5-chloro-2-nitrophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 1221491
(5-chloro-2-nitrophenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119560237
(5-chloro-2-nitrophenyl)-piperazin-1-ylmethanone
CID 43088523
[4-(6-cyclopropylpyridazin-3-yl)piperazin-1-yl]-(2-iodophenyl)methanone
CID 122279263
(5-chloro-2-nitrophenyl)-(4-methoxypiperidin-1-yl)methanone
CID 43216619
(5-chloro-2-nitrophenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62917930
(5-chloro-2-nitrophenyl)-(4-methylazepan-1-yl)methanone
CID 62045948
[4-(6-cyclopropylpyridazin-3-yl)piperazin-1-yl]-phenylmethanone
CID 122279226
(5-chloro-2-nitrophenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 43581677

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-nitrophenyl)-[4-(6-cyclopropylpyridazin-3-yl)piperazin-1-yl]methanone?
The IUPAC name of (5-chloro-2-nitrophenyl)-[4-(6-cyclopropylpyridazin-3-yl)piperazin-1-yl]methanone (CID 122279281) is (5-chloro-2-nitrophenyl)-[4-(6-cyclopropylpyridazin-3-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (5-chloro-2-nitrophenyl)-[4-(6-cyclopropylpyridazin-3-yl)piperazin-1-yl]methanone?
The canonical SMILES for (5-chloro-2-nitrophenyl)-[4-(6-cyclopropylpyridazin-3-yl)piperazin-1-yl]methanone is O=C(c1cc(Cl)ccc1[N+](=O)[O-])N1CCN(c2ccc(C3CC3)nn2)CC1.
What is the InChIKey of (5-chloro-2-nitrophenyl)-[4-(6-cyclopropylpyridazin-3-yl)piperazin-1-yl]methanone?
The InChIKey is WQTYONVQZUQBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O3/c19-13-3-5-16(24(26)27)14(11-13)18(25)23-9-7-22(8-10-23)17-6-4-15(20-21-17)12-1-2-12/h3-6,11-12H,1-2,7-10H2.
What are the key properties of (5-chloro-2-nitrophenyl)-[4-(6-cyclopropylpyridazin-3-yl)piperazin-1-yl]methanone?
(5-chloro-2-nitrophenyl)-[4-(6-cyclopropylpyridazin-3-yl)piperazin-1-yl]methanone has a molecular weight of 387.83 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-nitrophenyl)-[4-(6-cyclopropylpyridazin-3-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 122279281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).