1-tert-butyl-5-chloro-4-nitro-3-propan-2-ylpyrazole

C10H16ClN3O2 — CID 66022603

IUPAC1-tert-butyl-5-chloro-4-nitro-3-propan-2-ylpyrazole
SMILESCC(C)c1nn(C(C)(C)C)c(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C10H16ClN3O2/c1-6(2)7-8(14(15)16)9(11)13(12-7)10(3,4)5/h6H,1-5H3
InChIKeyMXWROGDJEHJWAZ-UHFFFAOYSA-N
MW245.71 g/mol
LogP3.32
Rot. Bonds2

About 1-tert-butyl-5-chloro-4-nitro-3-propan-2-ylpyrazole

1-tert-butyl-5-chloro-4-nitro-3-propan-2-ylpyrazole (PubChem CID 66022603) has the molecular formula C10H16ClN3O2 and a molecular weight of 245.71 g/mol. Its IUPAC name is 1-tert-butyl-5-chloro-4-nitro-3-propan-2-ylpyrazole.

Molecular Properties

Compound Name1-tert-butyl-5-chloro-4-nitro-3-propan-2-ylpyrazole
PubChem CID66022603
Molecular FormulaC10H16ClN3O2
Molecular Weight245.71 g/mol
Exact Mass245.09
IUPAC Name1-tert-butyl-5-chloro-4-nitro-3-propan-2-ylpyrazole
SMILESCC(C)c1nn(C(C)(C)C)c(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C10H16ClN3O2/c1-6(2)7-8(14(15)16)9(11)13(12-7)10(3,4)5/h6H,1-5H3
InChIKeyMXWROGDJEHJWAZ-UHFFFAOYSA-N
XLogP3.32
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.71
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-tert-butyl-5-chloro-4-nitro-3-propan-2-ylpyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-benzyl-5-chloro-4-nitro-3-propan-2-ylpyrazole
CID 66022587
5-chloro-1-[(2-methylphenyl)methyl]-4-nitro-3-propan-2-ylpyrazole
CID 66015495
1-tert-butyl-3-chloro-5-fluoro-4-nitropyrazole
CID 153449623
5-chloro-1-(2,4-dichlorophenyl)-4-nitro-3-propan-2-ylpyrazole
CID 66020734
3,3-dimethyl-1-(2-methyl-4-nitro-5-propan-2-ylpyrazol-3-yl)butan-2-amine
CID 66010785
1-methyl-4-nitro-3-propan-2-ylpyrazole-5-carboxamide
CID 45097304
O-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)hydroxylamine
CID 79426492
4-(5-chloro-4-nitro-3-propan-2-ylpyrazol-1-yl)-2,6-dimethylpyrimidine
CID 79822764
3-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)butan-2-amine
CID 66012343
1-methyl-4-nitro-3-propan-2-ylpyrazole-5-carboxylate
CID 7174458
5-(3-chloropentan-2-yl)-1-methyl-4-nitro-3-propan-2-ylpyrazole
CID 66011378
3-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]propanamide
CID 66018957

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-chloro-4-nitro-3-propan-2-ylpyrazole?
The IUPAC name of 1-tert-butyl-5-chloro-4-nitro-3-propan-2-ylpyrazole (CID 66022603) is 1-tert-butyl-5-chloro-4-nitro-3-propan-2-ylpyrazole.
What is the SMILES notation for 1-tert-butyl-5-chloro-4-nitro-3-propan-2-ylpyrazole?
The canonical SMILES for 1-tert-butyl-5-chloro-4-nitro-3-propan-2-ylpyrazole is CC(C)c1nn(C(C)(C)C)c(Cl)c1[N+](=O)[O-].
What is the InChIKey of 1-tert-butyl-5-chloro-4-nitro-3-propan-2-ylpyrazole?
The InChIKey is MXWROGDJEHJWAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClN3O2/c1-6(2)7-8(14(15)16)9(11)13(12-7)10(3,4)5/h6H,1-5H3.
What are the key properties of 1-tert-butyl-5-chloro-4-nitro-3-propan-2-ylpyrazole?
1-tert-butyl-5-chloro-4-nitro-3-propan-2-ylpyrazole has a molecular weight of 245.71 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-chloro-4-nitro-3-propan-2-ylpyrazole is sourced from PubChem (CID 66022603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).