ethyl 4-[5-[(4-chlorophenyl)carbamoylamino]-3-propan-2-ylpyrazol-1-yl]benzoate

C22H23ClN4O3 — CID 58011072

IUPACethyl 4-[5-[(4-chlorophenyl)carbamoylamino]-3-propan-2-ylpyrazol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2nc(C(C)C)cc2NC(=O)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H23ClN4O3/c1-4-30-21(28)15-5-11-18(12-6-15)27-20(13-19(26-27)14(2)3)25-22(29)24-17-9-7-16(23)8-10-17/h5-14H,4H2,1-3H3,(H2,24,25,29)
InChIKeyZQMVYWSZNKGFBV-UHFFFAOYSA-N
MW426.90 g/mol
LogP5.47
Rot. Bonds6

About ethyl 4-[5-[(4-chlorophenyl)carbamoylamino]-3-propan-2-ylpyrazol-1-yl]benzoate

ethyl 4-[5-[(4-chlorophenyl)carbamoylamino]-3-propan-2-ylpyrazol-1-yl]benzoate (PubChem CID 58011072) has the molecular formula C22H23ClN4O3 and a molecular weight of 426.90 g/mol. Its IUPAC name is ethyl 4-[5-[(4-chlorophenyl)carbamoylamino]-3-propan-2-ylpyrazol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[5-[(4-chlorophenyl)carbamoylamino]-3-propan-2-ylpyrazol-1-yl]benzoate
PubChem CID58011072
Molecular FormulaC22H23ClN4O3
Molecular Weight426.90 g/mol
Exact Mass426.15
IUPAC Nameethyl 4-[5-[(4-chlorophenyl)carbamoylamino]-3-propan-2-ylpyrazol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2nc(C(C)C)cc2NC(=O)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H23ClN4O3/c1-4-30-21(28)15-5-11-18(12-6-15)27-20(13-19(26-27)14(2)3)25-22(29)24-17-9-7-16(23)8-10-17/h5-14H,4H2,1-3H3,(H2,24,25,29)
InChIKeyZQMVYWSZNKGFBV-UHFFFAOYSA-N
XLogP5.47
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.90
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[5-[(4-chlorophenyl)carbamoylamino]-3-phenylpyrazol-1-yl]benzoate
CID 58011087
ethyl 4-(5-amino-3-propan-2-ylpyrazol-1-yl)benzoate
CID 58945244
ethyl 4-[(5-acetamido-1-phenylpyrazole-3-carbonyl)amino]benzoate
CID 51999347
ethyl 4-[(3,5-dimethylphenyl)carbamoylamino]benzoate
CID 46859841
ethyl 2-chloro-4-[(4-ethoxycarbonylphenyl)carbamoylamino]benzoate
CID 11654003
1-[4-[(2-amino-4-pyridinyl)oxy]phenyl]-3-[1-(4-methoxyphenyl)-3-propan-2-ylpyrazol-5-yl]urea
CID 69149423
4-[(4-ethoxycarbonylphenyl)carbamoylamino]benzoic acid
CID 69242497
3-[4-[3-tert-butyl-5-[(4-chlorophenyl)carbamoylamino]pyrazol-1-yl]phenyl]-2-methylpropanoic acid
CID 58011027
ethyl 4-[(2-propan-2-ylphenyl)carbamoylamino]benzoate
CID 108991621
ethyl 4-[(4-chloro-3-methoxyphenyl)carbamoylamino]benzoate
CID 23881279
2-chloro-4-[(4-ethoxycarbonylphenyl)carbamoylamino]benzoic acid
CID 143182996
ethyl 4-[[3-oxo-3-(4-propan-2-ylanilino)propanoyl]amino]benzoate
CID 108954393

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[(4-chlorophenyl)carbamoylamino]-3-propan-2-ylpyrazol-1-yl]benzoate?
The IUPAC name of ethyl 4-[5-[(4-chlorophenyl)carbamoylamino]-3-propan-2-ylpyrazol-1-yl]benzoate (CID 58011072) is ethyl 4-[5-[(4-chlorophenyl)carbamoylamino]-3-propan-2-ylpyrazol-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[5-[(4-chlorophenyl)carbamoylamino]-3-propan-2-ylpyrazol-1-yl]benzoate?
The canonical SMILES for ethyl 4-[5-[(4-chlorophenyl)carbamoylamino]-3-propan-2-ylpyrazol-1-yl]benzoate is CCOC(=O)c1ccc(-n2nc(C(C)C)cc2NC(=O)Nc2ccc(Cl)cc2)cc1.
What is the InChIKey of ethyl 4-[5-[(4-chlorophenyl)carbamoylamino]-3-propan-2-ylpyrazol-1-yl]benzoate?
The InChIKey is ZQMVYWSZNKGFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O3/c1-4-30-21(28)15-5-11-18(12-6-15)27-20(13-19(26-27)14(2)3)25-22(29)24-17-9-7-16(23)8-10-17/h5-14H,4H2,1-3H3,(H2,24,25,29).
What are the key properties of ethyl 4-[5-[(4-chlorophenyl)carbamoylamino]-3-propan-2-ylpyrazol-1-yl]benzoate?
ethyl 4-[5-[(4-chlorophenyl)carbamoylamino]-3-propan-2-ylpyrazol-1-yl]benzoate has a molecular weight of 426.90 g/mol, XLogP of 5.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[(4-chlorophenyl)carbamoylamino]-3-propan-2-ylpyrazol-1-yl]benzoate is sourced from PubChem (CID 58011072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).