3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-5-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carboxamide

C26H22ClN5O2 — CID 171349294

IUPAC3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-5-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carboxamide
SMILESCOc1ccc(C2=NN(C(N)=O)C(c3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C26H22ClN5O2/c1-34-21-13-9-17(10-14-21)23-15-24(32(29-23)26(28)33)22-16-31(20-5-3-2-4-6-20)30-25(22)18-7-11-19(27)12-8-18/h2-14,16,24H,15H2,1H3,(H2,28,33)
InChIKeyQJLFACCQRZHHQV-UHFFFAOYSA-N
MW471.95 g/mol
LogP5.43
Rot. Bonds5

About 3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-5-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carboxamide

3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-5-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carboxamide (PubChem CID 171349294) has the molecular formula C26H22ClN5O2 and a molecular weight of 471.95 g/mol. Its IUPAC name is 3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-5-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound Name3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-5-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carboxamide
PubChem CID171349294
Molecular FormulaC26H22ClN5O2
Molecular Weight471.95 g/mol
Exact Mass471.15
IUPAC Name3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-5-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carboxamide
SMILESCOc1ccc(C2=NN(C(N)=O)C(c3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C26H22ClN5O2/c1-34-21-13-9-17(10-14-21)23-15-24(32(29-23)26(28)33)22-16-31(20-5-3-2-4-6-20)30-25(22)18-7-11-19(27)12-8-18/h2-14,16,24H,15H2,1H3,(H2,28,33)
InChIKeyQJLFACCQRZHHQV-UHFFFAOYSA-N
XLogP5.43
TPSA85.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.95
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-5-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of 3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-5-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carboxamide (CID 171349294) is 3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-5-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for 3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-5-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for 3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-5-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carboxamide is COc1ccc(C2=NN(C(N)=O)C(c3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)C2)cc1.
What is the InChIKey of 3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-5-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is QJLFACCQRZHHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN5O2/c1-34-21-13-9-17(10-14-21)23-15-24(32(29-23)26(28)33)22-16-31(20-5-3-2-4-6-20)30-25(22)18-7-11-19(27)12-8-18/h2-14,16,24H,15H2,1H3,(H2,28,33).
What are the key properties of 3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-5-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carboxamide?
3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-5-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 471.95 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-5-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 171349294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).