1-[4-(1,3-dimethyl-4-nitropyrazol-5-yl)-1,4-diazepan-1-yl]propan-1-one

C13H21N5O3 — CID 56574364

IUPAC1-[4-(1,3-dimethyl-4-nitropyrazol-5-yl)-1,4-diazepan-1-yl]propan-1-one
SMILESCCC(=O)N1CCCN(c2c([N+](=O)[O-])c(C)nn2C)CC1
InChIInChI=1S/C13H21N5O3/c1-4-11(19)16-6-5-7-17(9-8-16)13-12(18(20)21)10(2)14-15(13)3/h4-9H2,1-3H3
InChIKeyPASCMBBFQSTJJS-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.09
Rot. Bonds3

About 1-[4-(1,3-dimethyl-4-nitropyrazol-5-yl)-1,4-diazepan-1-yl]propan-1-one

1-[4-(1,3-dimethyl-4-nitropyrazol-5-yl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 56574364) has the molecular formula C13H21N5O3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 1-[4-(1,3-dimethyl-4-nitropyrazol-5-yl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(1,3-dimethyl-4-nitropyrazol-5-yl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID56574364
Molecular FormulaC13H21N5O3
Molecular Weight295.34 g/mol
Exact Mass295.16
IUPAC Name1-[4-(1,3-dimethyl-4-nitropyrazol-5-yl)-1,4-diazepan-1-yl]propan-1-one
SMILESCCC(=O)N1CCCN(c2c([N+](=O)[O-])c(C)nn2C)CC1
InChIInChI=1S/C13H21N5O3/c1-4-11(19)16-6-5-7-17(9-8-16)13-12(18(20)21)10(2)14-15(13)3/h4-9H2,1-3H3
InChIKeyPASCMBBFQSTJJS-UHFFFAOYSA-N
XLogP1.09
TPSA84.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.09
H-Bond Donors ≤ 50
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-(1,3-dimethyl-4-nitropyrazol-5-yl)azepane
CID 47213588
4-(1,3-dimethyl-4-nitropyrazol-5-yl)-N-methylpiperazine-1-carboxamide
CID 71848680
1-[4-(1,3-dimethyl-4-nitropyrazol-5-yl)piperazin-1-yl]-2-methylpropan-2-ol
CID 63938264
1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)azepane
CID 133423341
(1,3-dimethyl-4-nitropyrazol-5-yl)-piperidin-1-ylmethanone
CID 20549924
(2R)-N-cyclopropyl-2-[4-(1,3-dimethyl-4-nitropyrazol-5-yl)piperazin-1-yl]propanamide
CID 94139166
N-[[1-(1,3-dimethyl-4-nitropyrazol-5-yl)piperidin-3-yl]methyl]propan-2-amine
CID 63241635
4-(1,3-dimethyl-4-nitropyrazol-5-yl)-2,2-diethyl-1,4-thiazinane 1,1-dioxide
CID 133496927
1-(azocan-1-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone
CID 40753587
1-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-(2-methylpyrrolidin-1-yl)piperidine
CID 133396201
4-methyl-1-(3-methyl-4-nitro-1-propylpyrazol-5-yl)azepan-4-ol
CID 107407478
1-[4-(3,5-dinitrobenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 87030556

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-dimethyl-4-nitropyrazol-5-yl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 1-[4-(1,3-dimethyl-4-nitropyrazol-5-yl)-1,4-diazepan-1-yl]propan-1-one (CID 56574364) is 1-[4-(1,3-dimethyl-4-nitropyrazol-5-yl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-(1,3-dimethyl-4-nitropyrazol-5-yl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 1-[4-(1,3-dimethyl-4-nitropyrazol-5-yl)-1,4-diazepan-1-yl]propan-1-one is CCC(=O)N1CCCN(c2c([N+](=O)[O-])c(C)nn2C)CC1.
What is the InChIKey of 1-[4-(1,3-dimethyl-4-nitropyrazol-5-yl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is PASCMBBFQSTJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O3/c1-4-11(19)16-6-5-7-17(9-8-16)13-12(18(20)21)10(2)14-15(13)3/h4-9H2,1-3H3.
What are the key properties of 1-[4-(1,3-dimethyl-4-nitropyrazol-5-yl)-1,4-diazepan-1-yl]propan-1-one?
1-[4-(1,3-dimethyl-4-nitropyrazol-5-yl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 295.34 g/mol, XLogP of 1.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-dimethyl-4-nitropyrazol-5-yl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 56574364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).