ethyl 5-(4-chlorophenyl)-2-[(4-chlorophenyl)carbamoyl]-3,4-dihydropyrazole-4-carboxylate

C19H17Cl2N3O3 — CID 19852683

IUPACethyl 5-(4-chlorophenyl)-2-[(4-chlorophenyl)carbamoyl]-3,4-dihydropyrazole-4-carboxylate
SMILESCCOC(=O)C1CN(C(=O)Nc2ccc(Cl)cc2)N=C1c1ccc(Cl)cc1
InChIInChI=1S/C19H17Cl2N3O3/c1-2-27-18(25)16-11-24(19(26)22-15-9-7-14(21)8-10-15)23-17(16)12-3-5-13(20)6-4-12/h3-10,16H,2,11H2,1H3,(H,22,26)
InChIKeyVCSZYXOQTDSZKN-UHFFFAOYSA-N
MW406.27 g/mol
LogP4.42
Rot. Bonds4

About ethyl 5-(4-chlorophenyl)-2-[(4-chlorophenyl)carbamoyl]-3,4-dihydropyrazole-4-carboxylate

ethyl 5-(4-chlorophenyl)-2-[(4-chlorophenyl)carbamoyl]-3,4-dihydropyrazole-4-carboxylate (PubChem CID 19852683) has the molecular formula C19H17Cl2N3O3 and a molecular weight of 406.27 g/mol. Its IUPAC name is ethyl 5-(4-chlorophenyl)-2-[(4-chlorophenyl)carbamoyl]-3,4-dihydropyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-chlorophenyl)-2-[(4-chlorophenyl)carbamoyl]-3,4-dihydropyrazole-4-carboxylate
PubChem CID19852683
Molecular FormulaC19H17Cl2N3O3
Molecular Weight406.27 g/mol
Exact Mass405.06
IUPAC Nameethyl 5-(4-chlorophenyl)-2-[(4-chlorophenyl)carbamoyl]-3,4-dihydropyrazole-4-carboxylate
SMILESCCOC(=O)C1CN(C(=O)Nc2ccc(Cl)cc2)N=C1c1ccc(Cl)cc1
InChIInChI=1S/C19H17Cl2N3O3/c1-2-27-18(25)16-11-24(19(26)22-15-9-7-14(21)8-10-15)23-17(16)12-3-5-13(20)6-4-12/h3-10,16H,2,11H2,1H3,(H,22,26)
InChIKeyVCSZYXOQTDSZKN-UHFFFAOYSA-N
XLogP4.42
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.27
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N,5-bis(4-chlorophenyl)-4-[2-(diethylamino)ethyl]-3,4-dihydropyrazole-2-carboxamide
CID 14278894
5-(4-chlorophenyl)-4-methyl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide
CID 18980998
4-benzyl-5-(4-chlorophenyl)-N-phenyl-3,4-dihydropyrazole-2-carboxamide
CID 71458354
5-(4-chlorophenyl)-4-[2-(diethylamino)ethyl]-N-(4-propan-2-yloxyphenyl)-3,4-dihydropyrazole-2-carboxamide
CID 14278896
4,5-bis(4-chlorophenyl)-N-[4-(4-fluorophenoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide
CID 14277283
ethyl 4-[(4-chlorophenyl)carbamoyl]thiomorpholine-3-carboxylate
CID 23343409
N-(4-chlorophenyl)-6-(4-fluorophenyl)-5-methyl-4,5-dihydro-3H-pyridazine-2-carboxamide
CID 171985283
(4S)-5-(4-chlorophenyl)-4-phenyl-N-(4-phenylsulfanylphenyl)-3,4-dihydropyrazole-2-carboxamide
CID 92979239
4,5-bis(4-chlorophenyl)-N-[4-(4-fluorophenyl)sulfanylphenyl]-3,4-dihydropyrazole-2-carboxamide
CID 14277336
N-(4-chlorophenyl)-5-(3,4-dichlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide
CID 19852175
4-(4-bromobutanoylamino)-5-(4-chlorophenyl)-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide
CID 18980990
ethyl 2-[(4-chlorophenyl)carbamoyl]diazinane-1-carboxylate
CID 12721837

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-chlorophenyl)-2-[(4-chlorophenyl)carbamoyl]-3,4-dihydropyrazole-4-carboxylate?
The IUPAC name of ethyl 5-(4-chlorophenyl)-2-[(4-chlorophenyl)carbamoyl]-3,4-dihydropyrazole-4-carboxylate (CID 19852683) is ethyl 5-(4-chlorophenyl)-2-[(4-chlorophenyl)carbamoyl]-3,4-dihydropyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(4-chlorophenyl)-2-[(4-chlorophenyl)carbamoyl]-3,4-dihydropyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-(4-chlorophenyl)-2-[(4-chlorophenyl)carbamoyl]-3,4-dihydropyrazole-4-carboxylate is CCOC(=O)C1CN(C(=O)Nc2ccc(Cl)cc2)N=C1c1ccc(Cl)cc1.
What is the InChIKey of ethyl 5-(4-chlorophenyl)-2-[(4-chlorophenyl)carbamoyl]-3,4-dihydropyrazole-4-carboxylate?
The InChIKey is VCSZYXOQTDSZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N3O3/c1-2-27-18(25)16-11-24(19(26)22-15-9-7-14(21)8-10-15)23-17(16)12-3-5-13(20)6-4-12/h3-10,16H,2,11H2,1H3,(H,22,26).
What are the key properties of ethyl 5-(4-chlorophenyl)-2-[(4-chlorophenyl)carbamoyl]-3,4-dihydropyrazole-4-carboxylate?
ethyl 5-(4-chlorophenyl)-2-[(4-chlorophenyl)carbamoyl]-3,4-dihydropyrazole-4-carboxylate has a molecular weight of 406.27 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-chlorophenyl)-2-[(4-chlorophenyl)carbamoyl]-3,4-dihydropyrazole-4-carboxylate is sourced from PubChem (CID 19852683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).