[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(5-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl)methanone

C22H23ClN6O3 — CID 38035639

IUPAC[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(5-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl)methanone
SMILESCC(C)c1c(C(=O)N2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)cnn1-c1ccccn1
InChIInChI=1S/C22H23ClN6O3/c1-15(2)21-17(14-25-28(21)20-5-3-4-8-24-20)22(30)27-11-9-26(10-12-27)18-7-6-16(23)13-19(18)29(31)32/h3-8,13-15H,9-12H2,1-2H3
InChIKeyREMYQWKEVVLEGN-UHFFFAOYSA-N
MW454.92 g/mol
LogP3.91
Rot. Bonds5

About [4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(5-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl)methanone

[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(5-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl)methanone (PubChem CID 38035639) has the molecular formula C22H23ClN6O3 and a molecular weight of 454.92 g/mol. Its IUPAC name is [4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(5-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(5-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl)methanone
PubChem CID38035639
Molecular FormulaC22H23ClN6O3
Molecular Weight454.92 g/mol
Exact Mass454.15
IUPAC Name[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(5-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl)methanone
SMILESCC(C)c1c(C(=O)N2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)cnn1-c1ccccn1
InChIInChI=1S/C22H23ClN6O3/c1-15(2)21-17(14-25-28(21)20-5-3-4-8-24-20)22(30)27-11-9-26(10-12-27)18-7-6-16(23)13-19(18)29(31)32/h3-8,13-15H,9-12H2,1-2H3
InChIKeyREMYQWKEVVLEGN-UHFFFAOYSA-N
XLogP3.91
TPSA97.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.92
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(2-ethoxyphenyl)piperazin-1-yl]-(5-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl)methanone
CID 43070211
[4-(2-methylsulfonylethyl)piperazin-1-yl]-(5-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl)methanone
CID 56572262
N-cyclohexyl-4-(5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carbonyl)piperazine-1-carboxamide
CID 55651023
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-(5-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl)methanone
CID 46427084
[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 31976775
(2-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 16546256
N-[4-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]phenyl]-2-methylpropanamide
CID 55616659
[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(2,4-difluorophenyl)methanone
CID 27808563
(2-chloro-5-iodophenyl)-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone
CID 2896488
[4-(3-chlorophenyl)piperazin-1-yl]-(5-ethyl-1-pyridin-2-ylpyrazol-4-yl)methanone
CID 55650522
(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone
CID 27808374
2-(4-fluorophenyl)-1-[4-(5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carbonyl)piperazin-1-yl]ethanone
CID 46433118

Frequently Asked Questions

What is the IUPAC name of [4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(5-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl)methanone?
The IUPAC name of [4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(5-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl)methanone (CID 38035639) is [4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(5-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl)methanone.
What is the SMILES notation for [4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(5-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl)methanone?
The canonical SMILES for [4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(5-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl)methanone is CC(C)c1c(C(=O)N2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)cnn1-c1ccccn1.
What is the InChIKey of [4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(5-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl)methanone?
The InChIKey is REMYQWKEVVLEGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN6O3/c1-15(2)21-17(14-25-28(21)20-5-3-4-8-24-20)22(30)27-11-9-26(10-12-27)18-7-6-16(23)13-19(18)29(31)32/h3-8,13-15H,9-12H2,1-2H3.
What are the key properties of [4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(5-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl)methanone?
[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(5-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl)methanone has a molecular weight of 454.92 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(5-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl)methanone is sourced from PubChem (CID 38035639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).