1-N-(1-methyl-4-nitro-3-propylpyrazol-5-yl)cycloheptane-1,2-diamine

C14H25N5O2 — CID 66017704

IUPAC1-N-(1-methyl-4-nitro-3-propylpyrazol-5-yl)cycloheptane-1,2-diamine
SMILESCCCc1nn(C)c(NC2CCCCCC2N)c1[N+](=O)[O-]
InChIInChI=1S/C14H25N5O2/c1-3-7-12-13(19(20)21)14(18(2)17-12)16-11-9-6-4-5-8-10(11)15/h10-11,16H,3-9,15H2,1-2H3
InChIKeyBKIUSBWURGZBSQ-UHFFFAOYSA-N
MW295.39 g/mol
LogP2.35
Rot. Bonds5

About 1-N-(1-methyl-4-nitro-3-propylpyrazol-5-yl)cycloheptane-1,2-diamine

1-N-(1-methyl-4-nitro-3-propylpyrazol-5-yl)cycloheptane-1,2-diamine (PubChem CID 66017704) has the molecular formula C14H25N5O2 and a molecular weight of 295.39 g/mol. Its IUPAC name is 1-N-(1-methyl-4-nitro-3-propylpyrazol-5-yl)cycloheptane-1,2-diamine.

Molecular Properties

Compound Name1-N-(1-methyl-4-nitro-3-propylpyrazol-5-yl)cycloheptane-1,2-diamine
PubChem CID66017704
Molecular FormulaC14H25N5O2
Molecular Weight295.39 g/mol
Exact Mass295.20
IUPAC Name1-N-(1-methyl-4-nitro-3-propylpyrazol-5-yl)cycloheptane-1,2-diamine
SMILESCCCc1nn(C)c(NC2CCCCCC2N)c1[N+](=O)[O-]
InChIInChI=1S/C14H25N5O2/c1-3-7-12-13(19(20)21)14(18(2)17-12)16-11-9-6-4-5-8-10(11)15/h10-11,16H,3-9,15H2,1-2H3
InChIKeyBKIUSBWURGZBSQ-UHFFFAOYSA-N
XLogP2.35
TPSA99.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 52.35
H-Bond Donors ≤ 52
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

trans-(1R,2R)-2-N-(1,3-dimethyl-4-nitropyrazol-5-yl)cyclohexane-1,2-diamine
CID 93453939
N-cyclobutyl-1-methyl-4-nitro-3-propylpyrazol-5-amine
CID 66017295
1,3-dimethyl-N-(1-methyl-4-nitro-3-propylpyrazol-5-yl)piperidin-4-amine
CID 114504856
3-ethoxy-2-N-(1-methyl-4-nitro-3-propylpyrazol-5-yl)cyclobutane-1,2-diamine
CID 66197460
N-(2,2-dimethylcyclopropyl)-1-methyl-4-nitro-3-propylpyrazol-5-amine
CID 66018457
N-cyclopentyl-3-ethyl-1-methyl-4-nitropyrazol-5-amine
CID 66015162
1-N-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)cyclopentane-1,2-diamine
CID 66012434
N-(1,1-dioxothian-3-yl)-1-methyl-4-nitro-3-propylpyrazol-5-amine
CID 66017880
1-methyl-4-nitro-N-(piperidin-2-ylmethyl)-3-propylpyrazol-5-amine
CID 66017120
1-methyl-N-[(1-methylpiperidin-2-yl)methyl]-4-nitro-3-propylpyrazol-5-amine
CID 66020001
N'-(1-methyl-4-nitro-3-propylpyrazol-5-yl)ethane-1,2-diamine
CID 66016680
N-(2-cyclopropylethyl)-1-methyl-4-nitro-3-propylpyrazol-5-amine
CID 66018276

Frequently Asked Questions

What is the IUPAC name of 1-N-(1-methyl-4-nitro-3-propylpyrazol-5-yl)cycloheptane-1,2-diamine?
The IUPAC name of 1-N-(1-methyl-4-nitro-3-propylpyrazol-5-yl)cycloheptane-1,2-diamine (CID 66017704) is 1-N-(1-methyl-4-nitro-3-propylpyrazol-5-yl)cycloheptane-1,2-diamine.
What is the SMILES notation for 1-N-(1-methyl-4-nitro-3-propylpyrazol-5-yl)cycloheptane-1,2-diamine?
The canonical SMILES for 1-N-(1-methyl-4-nitro-3-propylpyrazol-5-yl)cycloheptane-1,2-diamine is CCCc1nn(C)c(NC2CCCCCC2N)c1[N+](=O)[O-].
What is the InChIKey of 1-N-(1-methyl-4-nitro-3-propylpyrazol-5-yl)cycloheptane-1,2-diamine?
The InChIKey is BKIUSBWURGZBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N5O2/c1-3-7-12-13(19(20)21)14(18(2)17-12)16-11-9-6-4-5-8-10(11)15/h10-11,16H,3-9,15H2,1-2H3.
What are the key properties of 1-N-(1-methyl-4-nitro-3-propylpyrazol-5-yl)cycloheptane-1,2-diamine?
1-N-(1-methyl-4-nitro-3-propylpyrazol-5-yl)cycloheptane-1,2-diamine has a molecular weight of 295.39 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(1-methyl-4-nitro-3-propylpyrazol-5-yl)cycloheptane-1,2-diamine is sourced from PubChem (CID 66017704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).