1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-2-(4-nitropyrazol-1-yl)propan-1-one

C16H23N7O3 — CID 19536164

IUPAC1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-2-(4-nitropyrazol-1-yl)propan-1-one
SMILESCc1nn(C)cc1CN1CCN(C(=O)C(C)n2cc([N+](=O)[O-])cn2)CC1
InChIInChI=1S/C16H23N7O3/c1-12-14(9-19(3)18-12)10-20-4-6-21(7-5-20)16(24)13(2)22-11-15(8-17-22)23(25)26/h8-9,11,13H,4-7,10H2,1-3H3
InChIKeyZHDRSHTWUIJRPV-UHFFFAOYSA-N
MW361.41 g/mol
LogP0.74
Rot. Bonds5

About 1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-2-(4-nitropyrazol-1-yl)propan-1-one

1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-2-(4-nitropyrazol-1-yl)propan-1-one (PubChem CID 19536164) has the molecular formula C16H23N7O3 and a molecular weight of 361.41 g/mol. Its IUPAC name is 1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-2-(4-nitropyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-2-(4-nitropyrazol-1-yl)propan-1-one
PubChem CID19536164
Molecular FormulaC16H23N7O3
Molecular Weight361.41 g/mol
Exact Mass361.19
IUPAC Name1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-2-(4-nitropyrazol-1-yl)propan-1-one
SMILESCc1nn(C)cc1CN1CCN(C(=O)C(C)n2cc([N+](=O)[O-])cn2)CC1
InChIInChI=1S/C16H23N7O3/c1-12-14(9-19(3)18-12)10-20-4-6-21(7-5-20)16(24)13(2)22-11-15(8-17-22)23(25)26/h8-9,11,13H,4-7,10H2,1-3H3
InChIKeyZHDRSHTWUIJRPV-UHFFFAOYSA-N
XLogP0.74
TPSA102.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-2-methyl-3-(4-nitropyrazol-1-yl)propan-1-one
CID 19540253
2-[1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19489779
1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(4-nitropyrazol-1-yl)propan-1-one
CID 19536167
1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(4-nitropyrazol-1-yl)propan-1-one
CID 19536170
2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]propanoic acid
CID 83094609
(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(4-nitropyrazol-1-yl)propan-1-one
CID 7353064
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 19536331
(4-chloro-3-nitrophenyl)-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19333865
1-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propan-1-one
CID 19536375
N-ethyl-2-(4-nitropyrazol-1-yl)propanamide
CID 19534268
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propan-1-one
CID 19536370
[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 19584044

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-2-(4-nitropyrazol-1-yl)propan-1-one?
The IUPAC name of 1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-2-(4-nitropyrazol-1-yl)propan-1-one (CID 19536164) is 1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-2-(4-nitropyrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-2-(4-nitropyrazol-1-yl)propan-1-one?
The canonical SMILES for 1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-2-(4-nitropyrazol-1-yl)propan-1-one is Cc1nn(C)cc1CN1CCN(C(=O)C(C)n2cc([N+](=O)[O-])cn2)CC1.
What is the InChIKey of 1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-2-(4-nitropyrazol-1-yl)propan-1-one?
The InChIKey is ZHDRSHTWUIJRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N7O3/c1-12-14(9-19(3)18-12)10-20-4-6-21(7-5-20)16(24)13(2)22-11-15(8-17-22)23(25)26/h8-9,11,13H,4-7,10H2,1-3H3.
What are the key properties of 1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-2-(4-nitropyrazol-1-yl)propan-1-one?
1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-2-(4-nitropyrazol-1-yl)propan-1-one has a molecular weight of 361.41 g/mol, XLogP of 0.74, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-2-(4-nitropyrazol-1-yl)propan-1-one is sourced from PubChem (CID 19536164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).