ethyl 5-[(2-chloroacetyl)amino]-1-phenylpyrazole-4-carboxylate

C14H14ClN3O3 — CID 2305693

IUPACethyl 5-[(2-chloroacetyl)amino]-1-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)CCl
InChIInChI=1S/C14H14ClN3O3/c1-2-21-14(20)11-9-16-18(10-6-4-3-5-7-10)13(11)17-12(19)8-15/h3-7,9H,2,8H2,1H3,(H,17,19)
InChIKeyTZKZDSMYDBSVMM-UHFFFAOYSA-N
MW307.74 g/mol
LogP2.23
Rot. Bonds5

About ethyl 5-[(2-chloroacetyl)amino]-1-phenylpyrazole-4-carboxylate

ethyl 5-[(2-chloroacetyl)amino]-1-phenylpyrazole-4-carboxylate (PubChem CID 2305693) has the molecular formula C14H14ClN3O3 and a molecular weight of 307.74 g/mol. Its IUPAC name is ethyl 5-[(2-chloroacetyl)amino]-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2-chloroacetyl)amino]-1-phenylpyrazole-4-carboxylate
PubChem CID2305693
Molecular FormulaC14H14ClN3O3
Molecular Weight307.74 g/mol
Exact Mass307.07
IUPAC Nameethyl 5-[(2-chloroacetyl)amino]-1-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)CCl
InChIInChI=1S/C14H14ClN3O3/c1-2-21-14(20)11-9-16-18(10-6-4-3-5-7-10)13(11)17-12(19)8-15/h3-7,9H,2,8H2,1H3,(H,17,19)
InChIKeyTZKZDSMYDBSVMM-UHFFFAOYSA-N
XLogP2.23
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.74
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 5-amino-1-phenyl-1H-pyrazole-4-carboxylate
CID 85270
Ethyl 5-(2,2,3,3,4,4,4-heptafluorobutanamido)-1-phenyl-1H-pyrazole-4-carboxylate
CID 1756117
Ethyl 5-[(2-fluorophenyl)carbamoylamino]-1-(2-hydroxypropyl)pyrazole-4-carboxylate
CID 25211212
Ethyl 5-[(3-fluorophenyl)carbamoylamino]-1-(2-hydroxypropyl)pyrazole-4-carboxylate
CID 25211214
Ethyl 5-[(4-fluorophenyl)carbamoylamino]-1-(2-hydroxypropyl)pyrazole-4-carboxylate
CID 25211215
Methyl 5-amino-1-phenyl-1H-pyrazole-4-carboxylate
CID 4191879
Ethyl 5-amino-1-(4-methylphenyl)-1H-pyrazole-4-carboxylate
CID 703785
Ethyl 5-amino-1-(3-chlorophenyl)-1H-pyrazole-4-carboxylate
CID 757292
ethyl 5-amino-1-(4-fluorophenyl)-1H-pyrazole-4-carboxylate
CID 688689
ethyl 5-[(2-methylbenzoyl)amino]-1-phenyl-1H-pyrazole-4-carboxylate
CID 872379
ethyl 1-phenyl-5-[(2-piperidinoacetyl)amino]-1H-pyrazole-4-carboxylate
CID 2816009
ethyl 5-[(2-morpholinoacetyl)amino]-1-phenyl-1H-pyrazole-4-carboxylate
CID 2816014

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2-chloroacetyl)amino]-1-phenylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[(2-chloroacetyl)amino]-1-phenylpyrazole-4-carboxylate (CID 2305693) is ethyl 5-[(2-chloroacetyl)amino]-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(2-chloroacetyl)amino]-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(2-chloroacetyl)amino]-1-phenylpyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)CCl.
What is the InChIKey of ethyl 5-[(2-chloroacetyl)amino]-1-phenylpyrazole-4-carboxylate?
The InChIKey is TZKZDSMYDBSVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O3/c1-2-21-14(20)11-9-16-18(10-6-4-3-5-7-10)13(11)17-12(19)8-15/h3-7,9H,2,8H2,1H3,(H,17,19).
What are the key properties of ethyl 5-[(2-chloroacetyl)amino]-1-phenylpyrazole-4-carboxylate?
ethyl 5-[(2-chloroacetyl)amino]-1-phenylpyrazole-4-carboxylate has a molecular weight of 307.74 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2-chloroacetyl)amino]-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 2305693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).