[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate

C15H18ClN3O3 — CID 7978529

IUPAC[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate
SMILESCCCCn1nc(C)c(C(=O)OCC(=O)c2ccc[nH]2)c1Cl
InChIInChI=1S/C15H18ClN3O3/c1-3-4-8-19-14(16)13(10(2)18-19)15(21)22-9-12(20)11-6-5-7-17-11/h5-7,17H,3-4,8-9H2,1-2H3
InChIKeyGDGIBXMBOXDAPD-UHFFFAOYSA-N
MW323.78 g/mol
LogP3.01
Rot. Bonds7

About [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate (PubChem CID 7978529) has the molecular formula C15H18ClN3O3 and a molecular weight of 323.78 g/mol. Its IUPAC name is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate
PubChem CID7978529
Molecular FormulaC15H18ClN3O3
Molecular Weight323.78 g/mol
Exact Mass323.10
IUPAC Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate
SMILESCCCCn1nc(C)c(C(=O)OCC(=O)c2ccc[nH]2)c1Cl
InChIInChI=1S/C15H18ClN3O3/c1-3-4-8-19-14(16)13(10(2)18-19)15(21)22-9-12(20)11-6-5-7-17-11/h5-7,17H,3-4,8-9H2,1-2H3
InChIKeyGDGIBXMBOXDAPD-UHFFFAOYSA-N
XLogP3.01
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 1-butyl-6-oxopyridazine-3-carboxylate
CID 30695777
[2-(4-acetamidophenyl)-2-oxoethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 7978522
[2-(2,6-diethylanilino)-2-oxoethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 7978672
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 7978628
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 7978642
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-methylbenzoate
CID 3999225
[2-(4-ethylphenyl)-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7355652
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 7978584
[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 8986946
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 7978503
[2-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 42144871
1-butyl-5-chloro-N-(2,2-diphenylpropyl)-3-methylpyrazole-4-carboxamide
CID 24517487

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate?
The IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate (CID 7978529) is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate.
What is the SMILES notation for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate?
The canonical SMILES for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate is CCCCn1nc(C)c(C(=O)OCC(=O)c2ccc[nH]2)c1Cl.
What is the InChIKey of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate?
The InChIKey is GDGIBXMBOXDAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O3/c1-3-4-8-19-14(16)13(10(2)18-19)15(21)22-9-12(20)11-6-5-7-17-11/h5-7,17H,3-4,8-9H2,1-2H3.
What are the key properties of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate?
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate has a molecular weight of 323.78 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate is sourced from PubChem (CID 7978529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).