ethyl 4-[5-[(4-chlorophenyl)carbamoylamino]-3-phenylpyrazol-1-yl]benzoate

C25H21ClN4O3 — CID 58011087

IUPACethyl 4-[5-[(4-chlorophenyl)carbamoylamino]-3-phenylpyrazol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2nc(-c3ccccc3)cc2NC(=O)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H21ClN4O3/c1-2-33-24(31)18-8-14-21(15-9-18)30-23(16-22(29-30)17-6-4-3-5-7-17)28-25(32)27-20-12-10-19(26)11-13-20/h3-16H,2H2,1H3,(H2,27,28,32)
InChIKeyHKLRABCBYKFCPO-UHFFFAOYSA-N
MW460.92 g/mol
LogP6.01
Rot. Bonds6

About ethyl 4-[5-[(4-chlorophenyl)carbamoylamino]-3-phenylpyrazol-1-yl]benzoate

ethyl 4-[5-[(4-chlorophenyl)carbamoylamino]-3-phenylpyrazol-1-yl]benzoate (PubChem CID 58011087) has the molecular formula C25H21ClN4O3 and a molecular weight of 460.92 g/mol. Its IUPAC name is ethyl 4-[5-[(4-chlorophenyl)carbamoylamino]-3-phenylpyrazol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[5-[(4-chlorophenyl)carbamoylamino]-3-phenylpyrazol-1-yl]benzoate
PubChem CID58011087
Molecular FormulaC25H21ClN4O3
Molecular Weight460.92 g/mol
Exact Mass460.13
IUPAC Nameethyl 4-[5-[(4-chlorophenyl)carbamoylamino]-3-phenylpyrazol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2nc(-c3ccccc3)cc2NC(=O)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H21ClN4O3/c1-2-33-24(31)18-8-14-21(15-9-18)30-23(16-22(29-30)17-6-4-3-5-7-17)28-25(32)27-20-12-10-19(26)11-13-20/h3-16H,2H2,1H3,(H2,27,28,32)
InChIKeyHKLRABCBYKFCPO-UHFFFAOYSA-N
XLogP6.01
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.92
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[5-[(4-chlorophenyl)carbamoylamino]-3-propan-2-ylpyrazol-1-yl]benzoate
CID 58011072
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 3925529
1-(3,4-difluorophenyl)-3-(1,3-diphenylpyrazol-5-yl)urea
CID 71812409
ethyl 4-[(4-phenylphenyl)carbamoylamino]benzoate
CID 108866989
ethyl 4-[(5-acetamido-1-phenylpyrazole-3-carbonyl)amino]benzoate
CID 51999347
ethyl 4-[[2-[2-(4-chlorophenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetyl]amino]benzoate
CID 50795732
2-[(4-chlorophenyl)carbamoyl-propylamino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide
CID 4216356
N-[1-(4-chlorophenyl)-3-phenylpyrazol-5-yl]-2-[(2,6-dimethylphenyl)carbamoyl-ethylamino]acetamide
CID 4543648
[2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 16522577
[2-(4-chloroanilino)-2-oxoethyl] 4-(phenylcarbamoylamino)benzoate
CID 19059171
4-tert-butyl-N-[2-[[1-(4-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propylbenzamide
CID 5091780
1-(3-bromophenyl)-3-[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl]urea
CID 1052133

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[(4-chlorophenyl)carbamoylamino]-3-phenylpyrazol-1-yl]benzoate?
The IUPAC name of ethyl 4-[5-[(4-chlorophenyl)carbamoylamino]-3-phenylpyrazol-1-yl]benzoate (CID 58011087) is ethyl 4-[5-[(4-chlorophenyl)carbamoylamino]-3-phenylpyrazol-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[5-[(4-chlorophenyl)carbamoylamino]-3-phenylpyrazol-1-yl]benzoate?
The canonical SMILES for ethyl 4-[5-[(4-chlorophenyl)carbamoylamino]-3-phenylpyrazol-1-yl]benzoate is CCOC(=O)c1ccc(-n2nc(-c3ccccc3)cc2NC(=O)Nc2ccc(Cl)cc2)cc1.
What is the InChIKey of ethyl 4-[5-[(4-chlorophenyl)carbamoylamino]-3-phenylpyrazol-1-yl]benzoate?
The InChIKey is HKLRABCBYKFCPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O3/c1-2-33-24(31)18-8-14-21(15-9-18)30-23(16-22(29-30)17-6-4-3-5-7-17)28-25(32)27-20-12-10-19(26)11-13-20/h3-16H,2H2,1H3,(H2,27,28,32).
What are the key properties of ethyl 4-[5-[(4-chlorophenyl)carbamoylamino]-3-phenylpyrazol-1-yl]benzoate?
ethyl 4-[5-[(4-chlorophenyl)carbamoylamino]-3-phenylpyrazol-1-yl]benzoate has a molecular weight of 460.92 g/mol, XLogP of 6.01, 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-phenylpyrazol-1-yl]benzoate is sourced from PubChem (CID 58011087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).