N-(4-chlorophenyl)-5-(5-chlorothiophen-2-yl)-3-(2,6-dichlorophenyl)-3,4-dihydropyrazole-2-carboxamide

C20H13Cl4N3OS — CID 171356962

IUPACN-(4-chlorophenyl)-5-(5-chlorothiophen-2-yl)-3-(2,6-dichlorophenyl)-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)N1N=C(c2ccc(Cl)s2)CC1c1c(Cl)cccc1Cl
InChIInChI=1S/C20H13Cl4N3OS/c21-11-4-6-12(7-5-11)25-20(28)27-16(19-13(22)2-1-3-14(19)23)10-15(26-27)17-8-9-18(24)29-17/h1-9,16H,10H2,(H,25,28)
InChIKeyPGKCTYMQUBMFOM-UHFFFAOYSA-N
MW485.22 g/mol
LogP7.74
Rot. Bonds3

About N-(4-chlorophenyl)-5-(5-chlorothiophen-2-yl)-3-(2,6-dichlorophenyl)-3,4-dihydropyrazole-2-carboxamide

N-(4-chlorophenyl)-5-(5-chlorothiophen-2-yl)-3-(2,6-dichlorophenyl)-3,4-dihydropyrazole-2-carboxamide (PubChem CID 171356962) has the molecular formula C20H13Cl4N3OS and a molecular weight of 485.22 g/mol. Its IUPAC name is N-(4-chlorophenyl)-5-(5-chlorothiophen-2-yl)-3-(2,6-dichlorophenyl)-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-5-(5-chlorothiophen-2-yl)-3-(2,6-dichlorophenyl)-3,4-dihydropyrazole-2-carboxamide
PubChem CID171356962
Molecular FormulaC20H13Cl4N3OS
Molecular Weight485.22 g/mol
Exact Mass482.95
IUPAC NameN-(4-chlorophenyl)-5-(5-chlorothiophen-2-yl)-3-(2,6-dichlorophenyl)-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)N1N=C(c2ccc(Cl)s2)CC1c1c(Cl)cccc1Cl
InChIInChI=1S/C20H13Cl4N3OS/c21-11-4-6-12(7-5-11)25-20(28)27-16(19-13(22)2-1-3-14(19)23)10-15(26-27)17-8-9-18(24)29-17/h1-9,16H,10H2,(H,25,28)
InChIKeyPGKCTYMQUBMFOM-UHFFFAOYSA-N
XLogP7.74
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.22
LogP ≤ 57.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-5-(5-chlorothiophen-2-yl)-3-(2,6-dichlorophenyl)-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-5-(5-chlorothiophen-2-yl)-3-(2,6-dichlorophenyl)-3,4-dihydropyrazole-2-carboxamide (CID 171356962) is N-(4-chlorophenyl)-5-(5-chlorothiophen-2-yl)-3-(2,6-dichlorophenyl)-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-5-(5-chlorothiophen-2-yl)-3-(2,6-dichlorophenyl)-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-5-(5-chlorothiophen-2-yl)-3-(2,6-dichlorophenyl)-3,4-dihydropyrazole-2-carboxamide is O=C(Nc1ccc(Cl)cc1)N1N=C(c2ccc(Cl)s2)CC1c1c(Cl)cccc1Cl.
What is the InChIKey of N-(4-chlorophenyl)-5-(5-chlorothiophen-2-yl)-3-(2,6-dichlorophenyl)-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is PGKCTYMQUBMFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl4N3OS/c21-11-4-6-12(7-5-11)25-20(28)27-16(19-13(22)2-1-3-14(19)23)10-15(26-27)17-8-9-18(24)29-17/h1-9,16H,10H2,(H,25,28).
What are the key properties of N-(4-chlorophenyl)-5-(5-chlorothiophen-2-yl)-3-(2,6-dichlorophenyl)-3,4-dihydropyrazole-2-carboxamide?
N-(4-chlorophenyl)-5-(5-chlorothiophen-2-yl)-3-(2,6-dichlorophenyl)-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 485.22 g/mol, XLogP of 7.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-5-(5-chlorothiophen-2-yl)-3-(2,6-dichlorophenyl)-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 171356962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).