4-(chloromethyl)-3-methyl-1-propylpyrazole

C8H13ClN2 — CID 17272171

IUPAC4-(chloromethyl)-3-methyl-1-propylpyrazole
SMILESCCCn1cc(CCl)c(C)n1
InChIInChI=1S/C8H13ClN2/c1-3-4-11-6-8(5-9)7(2)10-11/h6H,3-5H2,1-2H3
InChIKeyVTFKJQRHOSWZIF-UHFFFAOYSA-N
MW172.66 g/mol
LogP2.34
Rot. Bonds3

About 4-(chloromethyl)-3-methyl-1-propylpyrazole

4-(chloromethyl)-3-methyl-1-propylpyrazole (PubChem CID 17272171) has the molecular formula C8H13ClN2 and a molecular weight of 172.66 g/mol. Its IUPAC name is 4-(chloromethyl)-3-methyl-1-propylpyrazole.

Molecular Properties

Compound Name4-(chloromethyl)-3-methyl-1-propylpyrazole
PubChem CID17272171
Molecular FormulaC8H13ClN2
Molecular Weight172.66 g/mol
Exact Mass172.08
IUPAC Name4-(chloromethyl)-3-methyl-1-propylpyrazole
SMILESCCCn1cc(CCl)c(C)n1
InChIInChI=1S/C8H13ClN2/c1-3-4-11-6-8(5-9)7(2)10-11/h6H,3-5H2,1-2H3
InChIKeyVTFKJQRHOSWZIF-UHFFFAOYSA-N
XLogP2.34
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.66
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(NE)-N-[(5-methyl-1-propylpyrazol-4-yl)methylidene]hydroxylamine
CID 6886586
(1,5-dimethyl-1H-pyrazol-4-yl)methanamine
CID 818472
3-(Chloromethyl)-1-methyl-1H-pyrazole
CID 423923
4-ethynyl-1,3-dimethyl-1H-pyrazole
CID 12298388
1-(2-Chloroethyl)-3-methyl-1H-pyrazole
CID 13764853
1,3-dimethyl-1H-pyrazole-4-carbaldehyde oxime
CID 9568655
3-(Chloromethyl)-1-methyl-1H-pyrazole hydrochloride
CID 12845049
(1-ethyl-3-methyl-1H-pyrazol-4-yl)methylamine
CID 578961
5-(Chloromethyl)-1-methyl-1H-pyrazole
CID 12845047
1-Ethyl-3-methyl-1H-pyrazole-4-carbaldehyde oxime
CID 6885154
1-Ethyl-5-methyl-1H-pyrazole-4-carbaldehyde oxime
CID 6886279
4-chloro-5-(chloromethyl)-1-methyl-1H-pyrazole
CID 55301719

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-3-methyl-1-propylpyrazole?
The IUPAC name of 4-(chloromethyl)-3-methyl-1-propylpyrazole (CID 17272171) is 4-(chloromethyl)-3-methyl-1-propylpyrazole.
What is the SMILES notation for 4-(chloromethyl)-3-methyl-1-propylpyrazole?
The canonical SMILES for 4-(chloromethyl)-3-methyl-1-propylpyrazole is CCCn1cc(CCl)c(C)n1.
What is the InChIKey of 4-(chloromethyl)-3-methyl-1-propylpyrazole?
The InChIKey is VTFKJQRHOSWZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClN2/c1-3-4-11-6-8(5-9)7(2)10-11/h6H,3-5H2,1-2H3.
What are the key properties of 4-(chloromethyl)-3-methyl-1-propylpyrazole?
4-(chloromethyl)-3-methyl-1-propylpyrazole has a molecular weight of 172.66 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-3-methyl-1-propylpyrazole is sourced from PubChem (CID 17272171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).