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

C26H22ClN5O — CID 171342367

IUPAC3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboxamide
SMILESCc1ccc(C2=NN(C(N)=O)C(c3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C26H22ClN5O/c1-17-7-9-18(10-8-17)23-15-24(32(29-23)26(28)33)22-16-31(21-5-3-2-4-6-21)30-25(22)19-11-13-20(27)14-12-19/h2-14,16,24H,15H2,1H3,(H2,28,33)
InChIKeyBXWXSFGWBFZMJC-UHFFFAOYSA-N
MW455.95 g/mol
LogP5.73
Rot. Bonds4

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

3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboxamide (PubChem CID 171342367) has the molecular formula C26H22ClN5O and a molecular weight of 455.95 g/mol. Its IUPAC name is 3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound Name3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboxamide
PubChem CID171342367
Molecular FormulaC26H22ClN5O
Molecular Weight455.95 g/mol
Exact Mass455.15
IUPAC Name3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboxamide
SMILESCc1ccc(C2=NN(C(N)=O)C(c3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C26H22ClN5O/c1-17-7-9-18(10-8-17)23-15-24(32(29-23)26(28)33)22-16-31(21-5-3-2-4-6-21)30-25(22)19-11-13-20(27)14-12-19/h2-14,16,24H,15H2,1H3,(H2,28,33)
InChIKeyBXWXSFGWBFZMJC-UHFFFAOYSA-N
XLogP5.73
TPSA76.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.95
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of 3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboxamide (CID 171342367) is 3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for 3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for 3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboxamide is Cc1ccc(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-methylphenyl)-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is BXWXSFGWBFZMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN5O/c1-17-7-9-18(10-8-17)23-15-24(32(29-23)26(28)33)22-16-31(21-5-3-2-4-6-21)30-25(22)19-11-13-20(27)14-12-19/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-methylphenyl)-3,4-dihydropyrazole-2-carboxamide?
3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 455.95 g/mol, XLogP of 5.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 171342367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).