4-(chloromethyl)-1-ethyl-3,5-dimethylpyrazole

C8H13ClN2 — CID 43648133

IUPAC4-(chloromethyl)-1-ethyl-3,5-dimethylpyrazole
SMILESCCn1nc(C)c(CCl)c1C
InChIInChI=1S/C8H13ClN2/c1-4-11-7(3)8(5-9)6(2)10-11/h4-5H2,1-3H3
InChIKeyXITHYPWJPMBXKZ-UHFFFAOYSA-N
MW172.66 g/mol
LogP2.26
Rot. Bonds2

About 4-(chloromethyl)-1-ethyl-3,5-dimethylpyrazole

4-(chloromethyl)-1-ethyl-3,5-dimethylpyrazole (PubChem CID 43648133) has the molecular formula C8H13ClN2 and a molecular weight of 172.66 g/mol. Its IUPAC name is 4-(chloromethyl)-1-ethyl-3,5-dimethylpyrazole.

Molecular Properties

Compound Name4-(chloromethyl)-1-ethyl-3,5-dimethylpyrazole
PubChem CID43648133
Molecular FormulaC8H13ClN2
Molecular Weight172.66 g/mol
Exact Mass172.08
IUPAC Name4-(chloromethyl)-1-ethyl-3,5-dimethylpyrazole
SMILESCCn1nc(C)c(CCl)c1C
InChIInChI=1S/C8H13ClN2/c1-4-11-7(3)8(5-9)6(2)10-11/h4-5H2,1-3H3
InChIKeyXITHYPWJPMBXKZ-UHFFFAOYSA-N
XLogP2.26
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.66
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(chloromethyl)-1-ethyl-3,5-dimethylpyrazole 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

4-(2-bromoethyl)-1-ethyl-3,5-dimethylpyrazole
CID 103027318
1-(1-ethyl-3,5-dimethylpyrazol-4-yl)-N-methylmethanamine
CID 7022224
2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethanamine;hydrochloride
CID 71755396
N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]propan-2-amine;hydrochloride
CID 75530696
4-(chloromethyl)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,5-dimethylpyrazole
CID 104565540
N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]propan-2-amine
CID 63106195
1-ethyl-4-iodo-3,5-dimethylpyrazole
CID 51063680
N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]prop-2-en-1-amine
CID 129322576
4-(3-chloroprop-1-ynyl)-1-ethyl-3,5-dimethylpyrazole
CID 63810874
4-(chloromethyl)-1-[(2,5-dichlorophenyl)methyl]-3,5-dimethylpyrazole
CID 65318538
(5-chloro-1-ethyl-3-methylpyrazol-4-yl)methanol
CID 61265708
N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]propane-1,3-diamine
CID 19621007

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-ethyl-3,5-dimethylpyrazole?
The IUPAC name of 4-(chloromethyl)-1-ethyl-3,5-dimethylpyrazole (CID 43648133) is 4-(chloromethyl)-1-ethyl-3,5-dimethylpyrazole.
What is the SMILES notation for 4-(chloromethyl)-1-ethyl-3,5-dimethylpyrazole?
The canonical SMILES for 4-(chloromethyl)-1-ethyl-3,5-dimethylpyrazole is CCn1nc(C)c(CCl)c1C.
What is the InChIKey of 4-(chloromethyl)-1-ethyl-3,5-dimethylpyrazole?
The InChIKey is XITHYPWJPMBXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClN2/c1-4-11-7(3)8(5-9)6(2)10-11/h4-5H2,1-3H3.
What are the key properties of 4-(chloromethyl)-1-ethyl-3,5-dimethylpyrazole?
4-(chloromethyl)-1-ethyl-3,5-dimethylpyrazole has a molecular weight of 172.66 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-ethyl-3,5-dimethylpyrazole is sourced from PubChem (CID 43648133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).