ethyl 1-butan-2-yl-5-chloropyrazole-4-carboxylate

C10H15ClN2O2 — CID 172748039

IUPACethyl 1-butan-2-yl-5-chloropyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C(C)CC)c1Cl
InChIInChI=1S/C10H15ClN2O2/c1-4-7(3)13-9(11)8(6-12-13)10(14)15-5-2/h6-7H,4-5H2,1-3H3
InChIKeyJZLBIKPPSFRWLJ-UHFFFAOYSA-N
MW230.69 g/mol
LogP2.68
Rot. Bonds4

About ethyl 1-butan-2-yl-5-chloropyrazole-4-carboxylate

ethyl 1-butan-2-yl-5-chloropyrazole-4-carboxylate (PubChem CID 172748039) has the molecular formula C10H15ClN2O2 and a molecular weight of 230.69 g/mol. Its IUPAC name is ethyl 1-butan-2-yl-5-chloropyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-butan-2-yl-5-chloropyrazole-4-carboxylate
PubChem CID172748039
Molecular FormulaC10H15ClN2O2
Molecular Weight230.69 g/mol
Exact Mass230.08
IUPAC Nameethyl 1-butan-2-yl-5-chloropyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C(C)CC)c1Cl
InChIInChI=1S/C10H15ClN2O2/c1-4-7(3)13-9(11)8(6-12-13)10(14)15-5-2/h6-7H,4-5H2,1-3H3
InChIKeyJZLBIKPPSFRWLJ-UHFFFAOYSA-N
XLogP2.68
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.69
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-bromo-1-[(2S)-butan-2-yl]pyrazole-5-carboxylate
CID 121300379
ethyl 5-chloro-1-pyrimidin-2-ylpyrazole-4-carboxylate
CID 19839439
ethyl 1-pentan-3-yl-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 63235497
ethyl 7-chloro-5-methyl-6-propan-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 82274224
ethyl 3-amino-1-butan-2-yl-4-chloropyrazole-5-carboxylate
CID 19619970
ethyl 5-chloro-1-(4-fluorophenyl)pyrazole-4-carboxylate
CID 22228090
ethyl 3,7-dichloropyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 131526354
ethyl 5-chloro-1-(3-methylphenyl)pyrazole-4-carboxylate
CID 21289675
ethyl 5-amino-1-(2-methylpropyl)pyrazole-4-carboxylate
CID 43145818
ethyl 6-[(2R)-2-aminopropoxy]-5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 155425580
ethyl 1-(4-chlorophenyl)-5-(difluoromethyl)pyrazole-4-carboxylate
CID 63235067
ethyl 5-chloro-1-(3-ethylphenyl)pyrazole-4-carboxylate
CID 21289696

Frequently Asked Questions

What is the IUPAC name of ethyl 1-butan-2-yl-5-chloropyrazole-4-carboxylate?
The IUPAC name of ethyl 1-butan-2-yl-5-chloropyrazole-4-carboxylate (CID 172748039) is ethyl 1-butan-2-yl-5-chloropyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-butan-2-yl-5-chloropyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-butan-2-yl-5-chloropyrazole-4-carboxylate is CCOC(=O)c1cnn(C(C)CC)c1Cl.
What is the InChIKey of ethyl 1-butan-2-yl-5-chloropyrazole-4-carboxylate?
The InChIKey is JZLBIKPPSFRWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClN2O2/c1-4-7(3)13-9(11)8(6-12-13)10(14)15-5-2/h6-7H,4-5H2,1-3H3.
What are the key properties of ethyl 1-butan-2-yl-5-chloropyrazole-4-carboxylate?
ethyl 1-butan-2-yl-5-chloropyrazole-4-carboxylate has a molecular weight of 230.69 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-butan-2-yl-5-chloropyrazole-4-carboxylate is sourced from PubChem (CID 172748039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).