N-[4-(4-chlorophenoxy)phenyl]-5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,3-dihydropyrazole-2-carboxamide

C29H23Cl2N3O3 — CID 70408104

IUPACN-[4-(4-chlorophenoxy)phenyl]-5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,3-dihydropyrazole-2-carboxamide
SMILESCOc1ccc(C2=C(c3ccc(Cl)cc3)NN(C(=O)Nc3ccc(Oc4ccc(Cl)cc4)cc3)C2)cc1
InChIInChI=1S/C29H23Cl2N3O3/c1-36-24-12-4-19(5-13-24)27-18-34(33-28(27)20-2-6-21(30)7-3-20)29(35)32-23-10-16-26(17-11-23)37-25-14-8-22(31)9-15-25/h2-17,33H,18H2,1H3,(H,32,35)
InChIKeyHGUTXJRTAAXXGT-UHFFFAOYSA-N
MW532.43 g/mol
LogP7.71
Rot. Bonds6

About N-[4-(4-chlorophenoxy)phenyl]-5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,3-dihydropyrazole-2-carboxamide

N-[4-(4-chlorophenoxy)phenyl]-5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,3-dihydropyrazole-2-carboxamide (PubChem CID 70408104) has the molecular formula C29H23Cl2N3O3 and a molecular weight of 532.43 g/mol. Its IUPAC name is N-[4-(4-chlorophenoxy)phenyl]-5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,3-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound NameN-[4-(4-chlorophenoxy)phenyl]-5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,3-dihydropyrazole-2-carboxamide
PubChem CID70408104
Molecular FormulaC29H23Cl2N3O3
Molecular Weight532.43 g/mol
Exact Mass531.11
IUPAC NameN-[4-(4-chlorophenoxy)phenyl]-5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,3-dihydropyrazole-2-carboxamide
SMILESCOc1ccc(C2=C(c3ccc(Cl)cc3)NN(C(=O)Nc3ccc(Oc4ccc(Cl)cc4)cc3)C2)cc1
InChIInChI=1S/C29H23Cl2N3O3/c1-36-24-12-4-19(5-13-24)27-18-34(33-28(27)20-2-6-21(30)7-3-20)29(35)32-23-10-16-26(17-11-23)37-25-14-8-22(31)9-15-25/h2-17,33H,18H2,1H3,(H,32,35)
InChIKeyHGUTXJRTAAXXGT-UHFFFAOYSA-N
XLogP7.71
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.43
LogP ≤ 57.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-chlorophenoxy)phenyl]-4,5-bis(4-fluorophenyl)-1,3-dihydropyrazole-2-carboxamide
CID 70409617
N-[4-(3-chlorophenoxy)phenyl]-4,5-bis(4-chlorophenyl)-1,3-dihydropyrazole-2-carboxamide
CID 70408814
N-[4-(4-tert-butylphenoxy)phenyl]-5-(4-chlorophenyl)-4-phenyl-1,3-dihydropyrazole-2-carboxamide
CID 70408088
4-(4-chlorophenyl)-N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-5-(4-methoxyphenyl)-1,3-dihydropyrazole-2-carboxamide
CID 70408602
5-(4-chlorophenyl)-N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4-(4-methoxyphenyl)-1,3-dihydropyrazole-2-carboxamide
CID 70409520
4-(4-chlorophenyl)-N-(4-phenoxyphenyl)-5-phenyl-1,3-dihydropyrazole-2-carbothioamide
CID 88642615
5-(4-chlorophenyl)-N-[4-[4-(difluoromethoxy)phenoxy]phenyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-dihydropyrazole-2-carboxamide
CID 70408610
4,5-bis(4-chlorophenyl)-N-(2,3-dihydro-1H-inden-5-yl)-1,3-dihydropyrazole-2-carboxamide
CID 70408761
4,5-bis(4-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-dihydropyrazole-2-carboxamide
CID 70409603
N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4-(4-fluorophenyl)-5-(4-methoxyphenyl)-1,3-dihydropyrazole-2-carboxamide
CID 70408799
N-(4-chlorophenyl)-3-(4-methoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide
CID 134795446
N-(4-chlorophenyl)-4-(4-methoxyphenoxy)benzamide
CID 16651140

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chlorophenoxy)phenyl]-5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,3-dihydropyrazole-2-carboxamide?
The IUPAC name of N-[4-(4-chlorophenoxy)phenyl]-5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,3-dihydropyrazole-2-carboxamide (CID 70408104) is N-[4-(4-chlorophenoxy)phenyl]-5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,3-dihydropyrazole-2-carboxamide.
What is the SMILES notation for N-[4-(4-chlorophenoxy)phenyl]-5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,3-dihydropyrazole-2-carboxamide?
The canonical SMILES for N-[4-(4-chlorophenoxy)phenyl]-5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,3-dihydropyrazole-2-carboxamide is COc1ccc(C2=C(c3ccc(Cl)cc3)NN(C(=O)Nc3ccc(Oc4ccc(Cl)cc4)cc3)C2)cc1.
What is the InChIKey of N-[4-(4-chlorophenoxy)phenyl]-5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,3-dihydropyrazole-2-carboxamide?
The InChIKey is HGUTXJRTAAXXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23Cl2N3O3/c1-36-24-12-4-19(5-13-24)27-18-34(33-28(27)20-2-6-21(30)7-3-20)29(35)32-23-10-16-26(17-11-23)37-25-14-8-22(31)9-15-25/h2-17,33H,18H2,1H3,(H,32,35).
What are the key properties of N-[4-(4-chlorophenoxy)phenyl]-5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,3-dihydropyrazole-2-carboxamide?
N-[4-(4-chlorophenoxy)phenyl]-5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,3-dihydropyrazole-2-carboxamide has a molecular weight of 532.43 g/mol, XLogP of 7.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chlorophenoxy)phenyl]-5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,3-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 70408104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).