[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride

C19H25ClN6O3 — CID 120995584

IUPAC[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
SMILESCl.Cn1cc(C(=O)N2CCC(N3CCNCC3)C2)c(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C19H24N6O3.ClH/c1-22-13-17(18(21-22)14-2-4-15(5-3-14)25(27)28)19(26)24-9-6-16(12-24)23-10-7-20-8-11-23;/h2-5,13,16,20H,6-12H2,1H3;1H
InChIKeyAKOHYHWRPXLVPI-UHFFFAOYSA-N
MW420.90 g/mol
LogP1.54
Rot. Bonds4

About [1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride

[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride (PubChem CID 120995584) has the molecular formula C19H25ClN6O3 and a molecular weight of 420.90 g/mol. Its IUPAC name is [1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
PubChem CID120995584
Molecular FormulaC19H25ClN6O3
Molecular Weight420.90 g/mol
Exact Mass420.17
IUPAC Name[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
SMILESCl.Cn1cc(C(=O)N2CCC(N3CCNCC3)C2)c(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C19H24N6O3.ClH/c1-22-13-17(18(21-22)14-2-4-15(5-3-14)25(27)28)19(26)24-9-6-16(12-24)23-10-7-20-8-11-23;/h2-5,13,16,20H,6-12H2,1H3;1H
InChIKeyAKOHYHWRPXLVPI-UHFFFAOYSA-N
XLogP1.54
TPSA96.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.90
LogP ≤ 51.54
H-Bond Donors ≤ 51
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

1,4-diazepan-1-yl-[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methanone
CID 119415023
1-[1-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]pyrrolidin-3-yl]piperazine;hydrochloride
CID 120967804
[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]methanone
CID 86958410
2-methyl-2-(4-nitrophenyl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one;hydrochloride
CID 120995254
1-methyl-3-(4-nitrophenyl)-N-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride
CID 119386681
(2-methyl-5-nitro-3-pyridinyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120994943
(4-fluoro-2-nitrophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120997859
[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]-[3-(phenoxymethyl)piperidin-1-yl]methanone
CID 86971344
(3-nitrophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120996882
(4-nitro-1H-pyrazol-5-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120994785
(3-methyl-5-nitrophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120997266
(2-chloro-5-phenylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120997706

Frequently Asked Questions

What is the IUPAC name of [1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride?
The IUPAC name of [1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride (CID 120995584) is [1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride.
What is the SMILES notation for [1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride?
The canonical SMILES for [1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride is Cl.Cn1cc(C(=O)N2CCC(N3CCNCC3)C2)c(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of [1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride?
The InChIKey is AKOHYHWRPXLVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O3.ClH/c1-22-13-17(18(21-22)14-2-4-15(5-3-14)25(27)28)19(26)24-9-6-16(12-24)23-10-7-20-8-11-23;/h2-5,13,16,20H,6-12H2,1H3;1H.
What are the key properties of [1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride?
[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride has a molecular weight of 420.90 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride is sourced from PubChem (CID 120995584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).