4-N-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-N-propylcyclohexane-1,4-diamine

C14H25N5O2 — CID 79117680

IUPAC4-N-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-N-propylcyclohexane-1,4-diamine
SMILESCCCN(c1c([N+](=O)[O-])c(C)nn1C)C1CCC(N)CC1
InChIInChI=1S/C14H25N5O2/c1-4-9-18(12-7-5-11(15)6-8-12)14-13(19(20)21)10(2)16-17(14)3/h11-12H,4-9,15H2,1-3H3
InChIKeyXZURTJBBTLLJFC-UHFFFAOYSA-N
MW295.39 g/mol
LogP2.12
Rot. Bonds5

About 4-N-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-N-propylcyclohexane-1,4-diamine

4-N-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-N-propylcyclohexane-1,4-diamine (PubChem CID 79117680) has the molecular formula C14H25N5O2 and a molecular weight of 295.39 g/mol. Its IUPAC name is 4-N-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-N-propylcyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-N-propylcyclohexane-1,4-diamine
PubChem CID79117680
Molecular FormulaC14H25N5O2
Molecular Weight295.39 g/mol
Exact Mass295.20
IUPAC Name4-N-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-N-propylcyclohexane-1,4-diamine
SMILESCCCN(c1c([N+](=O)[O-])c(C)nn1C)C1CCC(N)CC1
InChIInChI=1S/C14H25N5O2/c1-4-9-18(12-7-5-11(15)6-8-12)14-13(19(20)21)10(2)16-17(14)3/h11-12H,4-9,15H2,1-3H3
InChIKeyXZURTJBBTLLJFC-UHFFFAOYSA-N
XLogP2.12
TPSA90.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 52.12
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

4-N-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-N-ethylcyclohexane-1,4-diamine
CID 79111620
2-[cyclopropyl-(1,3-dimethyl-4-nitropyrazol-5-yl)amino]acetic acid
CID 54945668
2-[cyclopropyl-(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]ethanol
CID 66017329
4-N-(5-nitropyrimidin-2-yl)-4-N-propylcyclohexane-1,4-diamine
CID 79111606
1-methyl-4-nitro-N,3-dipropyl-N-pyrrolidin-3-ylpyrazol-5-amine
CID 66018288
6-[(4-aminocyclohexyl)-propylamino]-2,4-dimethyl-1,2,4-triazine-3,5-dione
CID 79117677
2-[cyclopropylmethyl-(1,3-dimethyl-4-nitropyrazol-5-yl)amino]acetic acid
CID 43656323
N'-(1,3-dimethyl-4-nitropyrazol-5-yl)-N'-methylethane-1,2-diamine
CID 62686664
3-[cyclobutyl-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]propan-1-ol
CID 102868690
2-[butyl-(1,3-dimethyl-4-nitropyrazol-5-yl)amino]ethanol
CID 61448439
N-butyl-1,3-dimethyl-4-nitro-N-(pyrrolidin-2-ylmethyl)pyrazol-5-amine
CID 106620321
4-N-(3-bromo-5-nitro-2-pyridinyl)-4-N-propylcyclohexane-1,4-diamine
CID 79531137

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-N-propylcyclohexane-1,4-diamine?
The IUPAC name of 4-N-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-N-propylcyclohexane-1,4-diamine (CID 79117680) is 4-N-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-N-propylcyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-N-propylcyclohexane-1,4-diamine?
The canonical SMILES for 4-N-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-N-propylcyclohexane-1,4-diamine is CCCN(c1c([N+](=O)[O-])c(C)nn1C)C1CCC(N)CC1.
What is the InChIKey of 4-N-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-N-propylcyclohexane-1,4-diamine?
The InChIKey is XZURTJBBTLLJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N5O2/c1-4-9-18(12-7-5-11(15)6-8-12)14-13(19(20)21)10(2)16-17(14)3/h11-12H,4-9,15H2,1-3H3.
What are the key properties of 4-N-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-N-propylcyclohexane-1,4-diamine?
4-N-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-N-propylcyclohexane-1,4-diamine has a molecular weight of 295.39 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-N-propylcyclohexane-1,4-diamine is sourced from PubChem (CID 79117680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).