ethyl 2-carbamoyl-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate

C14H16ClN3O3 — CID 152778865

IUPACethyl 2-carbamoyl-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate
SMILESCCOC(=O)C1(C)CN(C(N)=O)N=C1c1ccc(Cl)cc1
InChIInChI=1S/C14H16ClN3O3/c1-3-21-12(19)14(2)8-18(13(16)20)17-11(14)9-4-6-10(15)7-5-9/h4-7H,3,8H2,1-2H3,(H2,16,20)
InChIKeyANGKLWUNDBONCP-UHFFFAOYSA-N
MW309.75 g/mol
LogP2.01
Rot. Bonds3

About ethyl 2-carbamoyl-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate

ethyl 2-carbamoyl-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate (PubChem CID 152778865) has the molecular formula C14H16ClN3O3 and a molecular weight of 309.75 g/mol. Its IUPAC name is ethyl 2-carbamoyl-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-carbamoyl-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate
PubChem CID152778865
Molecular FormulaC14H16ClN3O3
Molecular Weight309.75 g/mol
Exact Mass309.09
IUPAC Nameethyl 2-carbamoyl-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate
SMILESCCOC(=O)C1(C)CN(C(N)=O)N=C1c1ccc(Cl)cc1
InChIInChI=1S/C14H16ClN3O3/c1-3-21-12(19)14(2)8-18(13(16)20)17-11(14)9-4-6-10(15)7-5-9/h4-7H,3,8H2,1-2H3,(H2,16,20)
InChIKeyANGKLWUNDBONCP-UHFFFAOYSA-N
XLogP2.01
TPSA84.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-carbamoyl-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 2-carbamoyl-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate (CID 152778865) is ethyl 2-carbamoyl-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 2-carbamoyl-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 2-carbamoyl-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate is CCOC(=O)C1(C)CN(C(N)=O)N=C1c1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-carbamoyl-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate?
The InChIKey is ANGKLWUNDBONCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O3/c1-3-21-12(19)14(2)8-18(13(16)20)17-11(14)9-4-6-10(15)7-5-9/h4-7H,3,8H2,1-2H3,(H2,16,20).
What are the key properties of ethyl 2-carbamoyl-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate?
ethyl 2-carbamoyl-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate has a molecular weight of 309.75 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-carbamoyl-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate is sourced from PubChem (CID 152778865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).