ethyl 5-(4-chlorophenyl)-1H-pyrazole-4-carboxylate

C12H11ClN2O2 — CID 22831657

IUPACethyl 5-(4-chlorophenyl)-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1-c1ccc(Cl)cc1
InChIInChI=1S/C12H11ClN2O2/c1-2-17-12(16)10-7-14-15-11(10)8-3-5-9(13)6-4-8/h3-7H,2H2,1H3,(H,14,15)
InChIKeyDGCNYRAFLBXEPV-UHFFFAOYSA-N
MW250.69 g/mol
LogP2.91
Rot. Bonds3

About ethyl 5-(4-chlorophenyl)-1H-pyrazole-4-carboxylate

ethyl 5-(4-chlorophenyl)-1H-pyrazole-4-carboxylate (PubChem CID 22831657) has the molecular formula C12H11ClN2O2 and a molecular weight of 250.69 g/mol. Its IUPAC name is ethyl 5-(4-chlorophenyl)-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-chlorophenyl)-1H-pyrazole-4-carboxylate
PubChem CID22831657
Molecular FormulaC12H11ClN2O2
Molecular Weight250.69 g/mol
Exact Mass250.05
IUPAC Nameethyl 5-(4-chlorophenyl)-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1-c1ccc(Cl)cc1
InChIInChI=1S/C12H11ClN2O2/c1-2-17-12(16)10-7-14-15-11(10)8-3-5-9(13)6-4-8/h3-7H,2H2,1H3,(H,14,15)
InChIKeyDGCNYRAFLBXEPV-UHFFFAOYSA-N
XLogP2.91
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.69
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 5-(4-iodophenyl)-1H-pyrazole-4-carboxylate
CID 22831672
ethyl 5-[(4-chlorophenyl)methyl]-1H-pyrazole-4-carboxylate
CID 75360673
ethyl 4-(4-chlorophenyl)-1H-pyrazole-5-carboxylate
CID 44515223
ethyl 3-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]amino]but-2-enoate
CID 70394481
ethyl 5-(3-methyl-4-nitrophenyl)-1H-pyrazole-4-carboxylate
CID 75360689
ethyl 4-[[5-(4-chlorophenyl)-1H-pyrazole-4-carbonyl]amino]piperidine-1-carboxylate
CID 17409577
N-[(4-chlorophenyl)methyl]-5-(4-ethylphenyl)-1H-pyrazole-4-carboxamide
CID 71824412
1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl 5-(4-chlorophenyl)-1H-pyrazole-4-carboxylate
CID 75508983
2-fluoroethyl 5-(4-methoxyphenyl)-1H-pyrazole-4-carboxylate
CID 75523916
5-(4-chlorophenyl)-N-[(2-ethoxyphenyl)methyl]-N-methyl-1H-pyrazole-4-carboxamide
CID 55958422
ethyl 5-amino-1-[(4-chlorophenyl)methyl]pyrazole-4-carboxylate
CID 778101
4-ethoxycarbonyl-1H-pyrazole-5-carboxylic acid
CID 19599802

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-chlorophenyl)-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-(4-chlorophenyl)-1H-pyrazole-4-carboxylate (CID 22831657) is ethyl 5-(4-chlorophenyl)-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(4-chlorophenyl)-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-(4-chlorophenyl)-1H-pyrazole-4-carboxylate is CCOC(=O)c1cn[nH]c1-c1ccc(Cl)cc1.
What is the InChIKey of ethyl 5-(4-chlorophenyl)-1H-pyrazole-4-carboxylate?
The InChIKey is DGCNYRAFLBXEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O2/c1-2-17-12(16)10-7-14-15-11(10)8-3-5-9(13)6-4-8/h3-7H,2H2,1H3,(H,14,15).
What are the key properties of ethyl 5-(4-chlorophenyl)-1H-pyrazole-4-carboxylate?
ethyl 5-(4-chlorophenyl)-1H-pyrazole-4-carboxylate has a molecular weight of 250.69 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-chlorophenyl)-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 22831657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).