3-bromo-4-nitro-N-propan-2-yl-1-propylpyrazol-5-amine

C9H15BrN4O2 — CID 71163273

IUPAC3-bromo-4-nitro-N-propan-2-yl-1-propylpyrazol-5-amine
SMILESCCCn1nc(Br)c([N+](=O)[O-])c1NC(C)C
InChIInChI=1S/C9H15BrN4O2/c1-4-5-13-9(11-6(2)3)7(14(15)16)8(10)12-13/h6,11H,4-5H2,1-3H3
InChIKeyNDNQIPDICILDLH-UHFFFAOYSA-N
MW291.15 g/mol
LogP2.78
Rot. Bonds5

About 3-bromo-4-nitro-N-propan-2-yl-1-propylpyrazol-5-amine

3-bromo-4-nitro-N-propan-2-yl-1-propylpyrazol-5-amine (PubChem CID 71163273) has the molecular formula C9H15BrN4O2 and a molecular weight of 291.15 g/mol. Its IUPAC name is 3-bromo-4-nitro-N-propan-2-yl-1-propylpyrazol-5-amine.

Molecular Properties

Compound Name3-bromo-4-nitro-N-propan-2-yl-1-propylpyrazol-5-amine
PubChem CID71163273
Molecular FormulaC9H15BrN4O2
Molecular Weight291.15 g/mol
Exact Mass290.04
IUPAC Name3-bromo-4-nitro-N-propan-2-yl-1-propylpyrazol-5-amine
SMILESCCCn1nc(Br)c([N+](=O)[O-])c1NC(C)C
InChIInChI=1S/C9H15BrN4O2/c1-4-5-13-9(11-6(2)3)7(14(15)16)8(10)12-13/h6,11H,4-5H2,1-3H3
InChIKeyNDNQIPDICILDLH-UHFFFAOYSA-N
XLogP2.78
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.15
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-bromo-4-nitro-1-(thietan-3-yl)-N-cyclohexyl-1h-pyrazol-5-amine
CID 171573698
1-[3-Bromo-4-nitro-1-(thietan-3-yl)-1h-pyrazol-5-yl]-piperazine
CID 171573702
3-bromo-N,1-diethyl-4-nitropyrazol-5-amine
CID 13007218
1-(5-bromo-2-ethyl-4-nitro-2H-pyrazol-3-ylamino)propan-2-ol
CID 13007219
3-Bromo-5-(2'-hydroxyethyl)amino-1-methyl-4-nitropyrazole
CID 22918624
3-Bromo-1-(2'hydroxyethyl)-5-methylamino-4-nitropyrazole
CID 22918627
3-Bromo-1-(2'-hydroxyethyl)-5-(2'-hydroxyethyl)amino-4-nitropyrazole
CID 22918633
3-Bromo-5-tert-butylamino-1-methyl-4-nitropyrazole
CID 22918636
3-Bromo-1-methyl-5-methylamino-4-nitropyrazole
CID 22918640
3-[3-Bromo-5-(ethylamino)-4-nitropyrazol-1-yl]propyl methanesulfonate
CID 23158419
4-[3-Bromo-5-(ethylamino)-4-nitropyrazol-1-yl]butane-1-sulfonic acid
CID 23158421
4-[3-Bromo-4-nitro-5-(propan-2-ylamino)pyrazol-1-yl]butane-1-sulfonic acid
CID 23158426

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-nitro-N-propan-2-yl-1-propylpyrazol-5-amine?
The IUPAC name of 3-bromo-4-nitro-N-propan-2-yl-1-propylpyrazol-5-amine (CID 71163273) is 3-bromo-4-nitro-N-propan-2-yl-1-propylpyrazol-5-amine.
What is the SMILES notation for 3-bromo-4-nitro-N-propan-2-yl-1-propylpyrazol-5-amine?
The canonical SMILES for 3-bromo-4-nitro-N-propan-2-yl-1-propylpyrazol-5-amine is CCCn1nc(Br)c([N+](=O)[O-])c1NC(C)C.
What is the InChIKey of 3-bromo-4-nitro-N-propan-2-yl-1-propylpyrazol-5-amine?
The InChIKey is NDNQIPDICILDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrN4O2/c1-4-5-13-9(11-6(2)3)7(14(15)16)8(10)12-13/h6,11H,4-5H2,1-3H3.
What are the key properties of 3-bromo-4-nitro-N-propan-2-yl-1-propylpyrazol-5-amine?
3-bromo-4-nitro-N-propan-2-yl-1-propylpyrazol-5-amine has a molecular weight of 291.15 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-nitro-N-propan-2-yl-1-propylpyrazol-5-amine is sourced from PubChem (CID 71163273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).