1,4-diazepan-1-yl-[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methanone

C16H19N5O3 — CID 119415023

IUPAC1,4-diazepan-1-yl-[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methanone
SMILESCn1cc(C(=O)N2CCCNCC2)c(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C16H19N5O3/c1-19-11-14(16(22)20-9-2-7-17-8-10-20)15(18-19)12-3-5-13(6-4-12)21(23)24/h3-6,11,17H,2,7-10H2,1H3
InChIKeyVHUBYJYNAOVHAS-UHFFFAOYSA-N
MW329.36 g/mol
LogP1.43
Rot. Bonds3

About 1,4-diazepan-1-yl-[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methanone

1,4-diazepan-1-yl-[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methanone (PubChem CID 119415023) has the molecular formula C16H19N5O3 and a molecular weight of 329.36 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methanone.

Molecular Properties

Compound Name1,4-diazepan-1-yl-[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methanone
PubChem CID119415023
Molecular FormulaC16H19N5O3
Molecular Weight329.36 g/mol
Exact Mass329.15
IUPAC Name1,4-diazepan-1-yl-[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methanone
SMILESCn1cc(C(=O)N2CCCNCC2)c(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C16H19N5O3/c1-19-11-14(16(22)20-9-2-7-17-8-10-20)15(18-19)12-3-5-13(6-4-12)21(23)24/h3-6,11,17H,2,7-10H2,1H3
InChIKeyVHUBYJYNAOVHAS-UHFFFAOYSA-N
XLogP1.43
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 51.43
H-Bond Donors ≤ 51
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

[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120995584
[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]methanone
CID 86958410
1-methyl-3-(4-nitrophenyl)-N-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride
CID 119386681
[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]-[3-(phenoxymethyl)piperidin-1-yl]methanone
CID 86971344
1-methyl-3-(4-nitrophenyl)-N-(piperidin-3-ylmethyl)pyrazole-4-carboxamide
CID 119460752
[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]-(1,4-diazepan-1-yl)methanone;hydrochloride
CID 119417240
1-methyl-3-(4-nitrophenyl)-N-(pyrrolidin-2-ylmethyl)pyrazole-4-carboxamide
CID 119510745
(2-amino-3-nitrophenyl)-(1,4-diazepan-1-yl)methanone
CID 119415708
[1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]-(1,4-diazepan-1-yl)methanone
CID 119416124
1,4-diazepan-1-yl-(5-methoxy-2-nitrophenyl)methanone
CID 119414786
(1-ethyl-4-nitropyrrol-2-yl)-piperazin-1-ylmethanone
CID 43639663
(2-amino-3-nitrophenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride
CID 119415707

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methanone?
The IUPAC name of 1,4-diazepan-1-yl-[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methanone (CID 119415023) is 1,4-diazepan-1-yl-[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methanone.
What is the SMILES notation for 1,4-diazepan-1-yl-[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methanone?
The canonical SMILES for 1,4-diazepan-1-yl-[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methanone is Cn1cc(C(=O)N2CCCNCC2)c(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 1,4-diazepan-1-yl-[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methanone?
The InChIKey is VHUBYJYNAOVHAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O3/c1-19-11-14(16(22)20-9-2-7-17-8-10-20)15(18-19)12-3-5-13(6-4-12)21(23)24/h3-6,11,17H,2,7-10H2,1H3.
What are the key properties of 1,4-diazepan-1-yl-[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methanone?
1,4-diazepan-1-yl-[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methanone has a molecular weight of 329.36 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-1-yl-[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methanone is sourced from PubChem (CID 119415023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).