4-(5-chloro-3-methylpentoxy)-1-propylpyrazole

C12H21ClN2O — CID 116800930

IUPAC4-(5-chloro-3-methylpentoxy)-1-propylpyrazole
SMILESCCCn1cc(OCCC(C)CCCl)cn1
InChIInChI=1S/C12H21ClN2O/c1-3-7-15-10-12(9-14-15)16-8-5-11(2)4-6-13/h9-11H,3-8H2,1-2H3
InChIKeyYRAZQBUMJUOHBT-UHFFFAOYSA-N
MW244.77 g/mol
LogP3.33
Rot. Bonds8

About 4-(5-chloro-3-methylpentoxy)-1-propylpyrazole

4-(5-chloro-3-methylpentoxy)-1-propylpyrazole (PubChem CID 116800930) has the molecular formula C12H21ClN2O and a molecular weight of 244.77 g/mol. Its IUPAC name is 4-(5-chloro-3-methylpentoxy)-1-propylpyrazole.

Molecular Properties

Compound Name4-(5-chloro-3-methylpentoxy)-1-propylpyrazole
PubChem CID116800930
Molecular FormulaC12H21ClN2O
Molecular Weight244.77 g/mol
Exact Mass244.13
IUPAC Name4-(5-chloro-3-methylpentoxy)-1-propylpyrazole
SMILESCCCn1cc(OCCC(C)CCCl)cn1
InChIInChI=1S/C12H21ClN2O/c1-3-7-15-10-12(9-14-15)16-8-5-11(2)4-6-13/h9-11H,3-8H2,1-2H3
InChIKeyYRAZQBUMJUOHBT-UHFFFAOYSA-N
XLogP3.33
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.77
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-propoxy-1-propylpyrazole
CID 116805185
2-(1-propylpyrazol-4-yl)oxyacetonitrile
CID 116805140
N-propan-2-yl-6-(1-propylpyrazol-4-yl)oxyhexan-1-amine
CID 116803512
6-(1-propylpyrazol-4-yl)oxyhexan-1-ol
CID 107705463
N,N-dimethyl-3-(1-propylpyrazol-4-yl)oxypropan-1-amine
CID 114526853
4-[2-(bromomethyl)-3-methylbutoxy]-1-propylpyrazole
CID 116800925
2-methyl-N-propan-2-yl-3-(1-propylpyrazol-4-yl)oxypropan-1-amine
CID 103075179
N-(cyclopropylmethyl)-2-(1-propylpyrazol-4-yl)oxyethanamine
CID 116803867
4-[(Z)-2,3-dichloroprop-2-enoxy]-1-propylpyrazole
CID 116804883
3-methyl-2-(1-propylpyrazol-4-yl)oxybutanoic acid
CID 116799986
4-[3-(1-propylpyrazol-4-yl)oxypropyl]aniline
CID 114608509
4-(1-ethylpyrazol-4-yl)oxybutan-1-amine
CID 116800659

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-3-methylpentoxy)-1-propylpyrazole?
The IUPAC name of 4-(5-chloro-3-methylpentoxy)-1-propylpyrazole (CID 116800930) is 4-(5-chloro-3-methylpentoxy)-1-propylpyrazole.
What is the SMILES notation for 4-(5-chloro-3-methylpentoxy)-1-propylpyrazole?
The canonical SMILES for 4-(5-chloro-3-methylpentoxy)-1-propylpyrazole is CCCn1cc(OCCC(C)CCCl)cn1.
What is the InChIKey of 4-(5-chloro-3-methylpentoxy)-1-propylpyrazole?
The InChIKey is YRAZQBUMJUOHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClN2O/c1-3-7-15-10-12(9-14-15)16-8-5-11(2)4-6-13/h9-11H,3-8H2,1-2H3.
What are the key properties of 4-(5-chloro-3-methylpentoxy)-1-propylpyrazole?
4-(5-chloro-3-methylpentoxy)-1-propylpyrazole has a molecular weight of 244.77 g/mol, XLogP of 3.33, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-3-methylpentoxy)-1-propylpyrazole is sourced from PubChem (CID 116800930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).