1-chloropentyl 4-chloro-3-ethyl-1-methylpyrazole-5-carboxylate

C12H18Cl2N2O2 — CID 175609563

IUPAC1-chloropentyl 4-chloro-3-ethyl-1-methylpyrazole-5-carboxylate
SMILESCCCCC(Cl)OC(=O)c1c(Cl)c(CC)nn1C
InChIInChI=1S/C12H18Cl2N2O2/c1-4-6-7-9(13)18-12(17)11-10(14)8(5-2)15-16(11)3/h9H,4-7H2,1-3H3
InChIKeyKBYOGSBIOPPMCD-UHFFFAOYSA-N
MW293.19 g/mol
LogP3.55
Rot. Bonds6

About 1-chloropentyl 4-chloro-3-ethyl-1-methylpyrazole-5-carboxylate

1-chloropentyl 4-chloro-3-ethyl-1-methylpyrazole-5-carboxylate (PubChem CID 175609563) has the molecular formula C12H18Cl2N2O2 and a molecular weight of 293.19 g/mol. Its IUPAC name is 1-chloropentyl 4-chloro-3-ethyl-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Name1-chloropentyl 4-chloro-3-ethyl-1-methylpyrazole-5-carboxylate
PubChem CID175609563
Molecular FormulaC12H18Cl2N2O2
Molecular Weight293.19 g/mol
Exact Mass292.07
IUPAC Name1-chloropentyl 4-chloro-3-ethyl-1-methylpyrazole-5-carboxylate
SMILESCCCCC(Cl)OC(=O)c1c(Cl)c(CC)nn1C
InChIInChI=1S/C12H18Cl2N2O2/c1-4-6-7-9(13)18-12(17)11-10(14)8(5-2)15-16(11)3/h9H,4-7H2,1-3H3
InChIKeyKBYOGSBIOPPMCD-UHFFFAOYSA-N
XLogP3.55
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.19
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl 4-amino-1,3-dimethylpyrazole-5-carboxylate
CID 66125387
4-chloro-3-ethyl-N-[(4-ethylphenyl)methyl]-1-methylpyrazole-5-carboxamide
CID 14460827
1-methoxypropan-2-yl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate
CID 66116354
(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methanol
CID 57359274
N-benzyl-N-butyl-4-chloro-3-ethyl-1-methylpyrazole-5-carboxamide
CID 142658870
4-chloro-3-ethyl-N-[(4-hexylphenyl)methyl]-1-methylpyrazole-5-carboxamide
CID 14460836
2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-ethylhexan-1-ol
CID 66058287
2-(5-chloro-3-ethyl-1-methylpyrazol-4-yl)propanoic acid
CID 83887374
1-phenylethyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate
CID 66117831
1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-propan-2-ylhexan-2-amine
CID 79413022
1-chloropentyl 2-aminoacetate
CID 155272437
5-hydroxypentyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate
CID 66117835

Frequently Asked Questions

What is the IUPAC name of 1-chloropentyl 4-chloro-3-ethyl-1-methylpyrazole-5-carboxylate?
The IUPAC name of 1-chloropentyl 4-chloro-3-ethyl-1-methylpyrazole-5-carboxylate (CID 175609563) is 1-chloropentyl 4-chloro-3-ethyl-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for 1-chloropentyl 4-chloro-3-ethyl-1-methylpyrazole-5-carboxylate?
The canonical SMILES for 1-chloropentyl 4-chloro-3-ethyl-1-methylpyrazole-5-carboxylate is CCCCC(Cl)OC(=O)c1c(Cl)c(CC)nn1C.
What is the InChIKey of 1-chloropentyl 4-chloro-3-ethyl-1-methylpyrazole-5-carboxylate?
The InChIKey is KBYOGSBIOPPMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18Cl2N2O2/c1-4-6-7-9(13)18-12(17)11-10(14)8(5-2)15-16(11)3/h9H,4-7H2,1-3H3.
What are the key properties of 1-chloropentyl 4-chloro-3-ethyl-1-methylpyrazole-5-carboxylate?
1-chloropentyl 4-chloro-3-ethyl-1-methylpyrazole-5-carboxylate has a molecular weight of 293.19 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloropentyl 4-chloro-3-ethyl-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 175609563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).