3-methyl-4-nitro-1-propyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrazol-5-amine

C12H19N7O2 — CID 66028582

IUPAC3-methyl-4-nitro-1-propyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrazol-5-amine
SMILESCCCn1nc(C)c([N+](=O)[O-])c1NCCCc1ncn[nH]1
InChIInChI=1S/C12H19N7O2/c1-3-7-18-12(11(19(20)21)9(2)17-18)13-6-4-5-10-14-8-15-16-10/h8,13H,3-7H2,1-2H3,(H,14,15,16)
InChIKeySHWITETUTVEBJD-UHFFFAOYSA-N
MW293.33 g/mol
LogP1.67
Rot. Bonds8

About 3-methyl-4-nitro-1-propyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrazol-5-amine

3-methyl-4-nitro-1-propyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrazol-5-amine (PubChem CID 66028582) has the molecular formula C12H19N7O2 and a molecular weight of 293.33 g/mol. Its IUPAC name is 3-methyl-4-nitro-1-propyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrazol-5-amine.

Molecular Properties

Compound Name3-methyl-4-nitro-1-propyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrazol-5-amine
PubChem CID66028582
Molecular FormulaC12H19N7O2
Molecular Weight293.33 g/mol
Exact Mass293.16
IUPAC Name3-methyl-4-nitro-1-propyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrazol-5-amine
SMILESCCCn1nc(C)c([N+](=O)[O-])c1NCCCc1ncn[nH]1
InChIInChI=1S/C12H19N7O2/c1-3-7-18-12(11(19(20)21)9(2)17-18)13-6-4-5-10-14-8-15-16-10/h8,13H,3-7H2,1-2H3,(H,14,15,16)
InChIKeySHWITETUTVEBJD-UHFFFAOYSA-N
XLogP1.67
TPSA114.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-butyl-3-methyl-4-nitro-1-propylpyrazol-5-amine
CID 66013299
N-methyl-N'-(3-methyl-4-nitro-1-propylpyrazol-5-yl)ethane-1,2-diamine
CID 66028978
1-ethyl-3-methyl-5-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrazole-4,5-diamine
CID 66012088
3-methyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-nitro-1-propylpyrazol-5-amine
CID 66027804
3-methyl-4-nitro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1-propylpyrazol-5-amine
CID 106404584
3-methyl-4-nitro-1-propyl-N-(1H-pyrazol-5-ylmethyl)pyrazol-5-amine
CID 66027020
3-methyl-4-nitro-1-propyl-N-(2-pyrrolidin-1-ylethyl)pyrazol-5-amine
CID 66027801
3-methyl-N-(3-methyl-2-propan-2-ylbutyl)-4-nitro-1-propylpyrazol-5-amine
CID 102914171
N-(2,3-dimethylbutyl)-3-methyl-4-nitro-1-propylpyrazol-5-amine
CID 66029159
3-methyl-N-(2-methylpropyl)-4-nitro-1-propylpyrazol-5-amine
CID 66013105
1-ethyl-3-methyl-4-nitro-N-(3-propoxypropyl)pyrazol-5-amine
CID 82944468
N-benzyl-3-methyl-4-nitro-1-propylpyrazol-5-amine
CID 66013296

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-nitro-1-propyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrazol-5-amine?
The IUPAC name of 3-methyl-4-nitro-1-propyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrazol-5-amine (CID 66028582) is 3-methyl-4-nitro-1-propyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrazol-5-amine.
What is the SMILES notation for 3-methyl-4-nitro-1-propyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrazol-5-amine?
The canonical SMILES for 3-methyl-4-nitro-1-propyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrazol-5-amine is CCCn1nc(C)c([N+](=O)[O-])c1NCCCc1ncn[nH]1.
What is the InChIKey of 3-methyl-4-nitro-1-propyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrazol-5-amine?
The InChIKey is SHWITETUTVEBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N7O2/c1-3-7-18-12(11(19(20)21)9(2)17-18)13-6-4-5-10-14-8-15-16-10/h8,13H,3-7H2,1-2H3,(H,14,15,16).
What are the key properties of 3-methyl-4-nitro-1-propyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrazol-5-amine?
3-methyl-4-nitro-1-propyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrazol-5-amine has a molecular weight of 293.33 g/mol, XLogP of 1.67, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-nitro-1-propyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrazol-5-amine is sourced from PubChem (CID 66028582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).