[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]methanone

C21H28N6O3 — CID 86958410

IUPAC[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]methanone
SMILESCN1CCCC(N2CCN(C(=O)c3cn(C)nc3-c3ccc([N+](=O)[O-])cc3)CC2)C1
InChIInChI=1S/C21H28N6O3/c1-23-9-3-4-18(14-23)25-10-12-26(13-11-25)21(28)19-15-24(2)22-20(19)16-5-7-17(8-6-16)27(29)30/h5-8,15,18H,3-4,9-14H2,1-2H3
InChIKeyYUDBSNWAANYJBR-UHFFFAOYSA-N
MW412.49 g/mol
LogP1.85
Rot. Bonds4

About [1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]methanone

[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]methanone (PubChem CID 86958410) has the molecular formula C21H28N6O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is [1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]methanone
PubChem CID86958410
Molecular FormulaC21H28N6O3
Molecular Weight412.49 g/mol
Exact Mass412.22
IUPAC Name[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]methanone
SMILESCN1CCCC(N2CCN(C(=O)c3cn(C)nc3-c3ccc([N+](=O)[O-])cc3)CC2)C1
InChIInChI=1S/C21H28N6O3/c1-23-9-3-4-18(14-23)25-10-12-26(13-11-25)21(28)19-15-24(2)22-20(19)16-5-7-17(8-6-16)27(29)30/h5-8,15,18H,3-4,9-14H2,1-2H3
InChIKeyYUDBSNWAANYJBR-UHFFFAOYSA-N
XLogP1.85
TPSA87.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 51.85
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

[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120995584
1,4-diazepan-1-yl-[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methanone
CID 119415023
[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]-[3-(phenoxymethyl)piperidin-1-yl]methanone
CID 86971344
1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-(1-methyl-3-pyridin-3-ylpyrazol-4-yl)methanone
CID 56821313
1-methyl-3-(4-nitrophenyl)-N-(piperidin-3-ylmethyl)pyrazole-4-carboxamide
CID 119460752
1-methyl-3-(4-nitrophenyl)-N-(pyrrolidin-2-ylmethyl)pyrazole-4-carboxamide
CID 119510745
1-[1-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]pyrrolidin-3-yl]piperazine;hydrochloride
CID 120967804
4-[[1-methyl-3-(4-nitrophenyl)pyrazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 119229999
(4-anilino-3-nitrophenyl)-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]methanone
CID 86958345
[2-(cyclopentylamino)-3-pyridinyl]-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]methanone
CID 155950757
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-(3-methyl-4-nitropyrazol-1-yl)propan-1-one
CID 4769395
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(2-chloro-5-nitro-4-pyridinyl)methanone
CID 103733605

Frequently Asked Questions

What is the IUPAC name of [1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]methanone?
The IUPAC name of [1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]methanone (CID 86958410) is [1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]methanone?
The canonical SMILES for [1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]methanone is CN1CCCC(N2CCN(C(=O)c3cn(C)nc3-c3ccc([N+](=O)[O-])cc3)CC2)C1.
What is the InChIKey of [1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]methanone?
The InChIKey is YUDBSNWAANYJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O3/c1-23-9-3-4-18(14-23)25-10-12-26(13-11-25)21(28)19-15-24(2)22-20(19)16-5-7-17(8-6-16)27(29)30/h5-8,15,18H,3-4,9-14H2,1-2H3.
What are the key properties of [1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]methanone?
[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]methanone has a molecular weight of 412.49 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 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]-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 86958410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).