5-(4-chloro-2-methylpentan-2-yl)-1-propylpyrazole

C12H21ClN2 — CID 64715777

IUPAC5-(4-chloro-2-methylpentan-2-yl)-1-propylpyrazole
SMILESCCCn1nccc1C(C)(C)CC(C)Cl
InChIInChI=1S/C12H21ClN2/c1-5-8-15-11(6-7-14-15)12(3,4)9-10(2)13/h6-7,10H,5,8-9H2,1-4H3
InChIKeyPFBPLHQGAVMHGC-UHFFFAOYSA-N
MW228.77 g/mol
LogP3.59
Rot. Bonds5

About 5-(4-chloro-2-methylpentan-2-yl)-1-propylpyrazole

5-(4-chloro-2-methylpentan-2-yl)-1-propylpyrazole (PubChem CID 64715777) has the molecular formula C12H21ClN2 and a molecular weight of 228.77 g/mol. Its IUPAC name is 5-(4-chloro-2-methylpentan-2-yl)-1-propylpyrazole.

Molecular Properties

Compound Name5-(4-chloro-2-methylpentan-2-yl)-1-propylpyrazole
PubChem CID64715777
Molecular FormulaC12H21ClN2
Molecular Weight228.77 g/mol
Exact Mass228.14
IUPAC Name5-(4-chloro-2-methylpentan-2-yl)-1-propylpyrazole
SMILESCCCn1nccc1C(C)(C)CC(C)Cl
InChIInChI=1S/C12H21ClN2/c1-5-8-15-11(6-7-14-15)12(3,4)9-10(2)13/h6-7,10H,5,8-9H2,1-4H3
InChIKeyPFBPLHQGAVMHGC-UHFFFAOYSA-N
XLogP3.59
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.77
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 5-(4-chloro-2-methylpentan-2-yl)-1-propylpyrazole 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

N-ethyl-4-methyl-4-(2-propylpyrazol-3-yl)pentan-2-amine
CID 64715540
4-(2-ethylpyrazol-3-yl)-4-methylpentan-2-ol
CID 64715983
4-(2-propylpyrazol-3-yl)heptan-4-ol
CID 114865852
1-(2-chlorophenyl)-1-(2-propylpyrazol-3-yl)ethanol
CID 63975033
2,2-dimethyl-1-(2-propylpyrazol-3-yl)propan-1-amine
CID 63975935
5-(4-bromo-2-methylpentan-2-yl)-4-chloro-1-propylpyrazole
CID 114665595
3,5,5-trimethyl-N-propyl-1-(2-propylpyrazol-3-yl)hexan-1-amine
CID 115857679
[3-methoxy-3-methyl-1-(2-propylpyrazol-3-yl)butyl]hydrazine
CID 103025317
3-(4-chloro-2-methylpentan-2-yl)-1-methylpyrazole
CID 103131988
(1S)-3,3,3-trifluoro-1-(2-propylpyrazol-3-yl)propan-1-amine
CID 104941104
N-ethyl-3-methyl-1-(2-propylpyrazol-3-yl)butan-1-amine
CID 63976154
5-[(E)-2-(chloromethyl)-3-methylbut-1-enyl]-1-propylpyrazole
CID 114558231

Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-2-methylpentan-2-yl)-1-propylpyrazole?
The IUPAC name of 5-(4-chloro-2-methylpentan-2-yl)-1-propylpyrazole (CID 64715777) is 5-(4-chloro-2-methylpentan-2-yl)-1-propylpyrazole.
What is the SMILES notation for 5-(4-chloro-2-methylpentan-2-yl)-1-propylpyrazole?
The canonical SMILES for 5-(4-chloro-2-methylpentan-2-yl)-1-propylpyrazole is CCCn1nccc1C(C)(C)CC(C)Cl.
What is the InChIKey of 5-(4-chloro-2-methylpentan-2-yl)-1-propylpyrazole?
The InChIKey is PFBPLHQGAVMHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClN2/c1-5-8-15-11(6-7-14-15)12(3,4)9-10(2)13/h6-7,10H,5,8-9H2,1-4H3.
What are the key properties of 5-(4-chloro-2-methylpentan-2-yl)-1-propylpyrazole?
5-(4-chloro-2-methylpentan-2-yl)-1-propylpyrazole has a molecular weight of 228.77 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-2-methylpentan-2-yl)-1-propylpyrazole is sourced from PubChem (CID 64715777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).