(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[1,3-dimethyl-4-[2-(4-methylphenyl)acetyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]prop-2-en-1-one

C27H26ClN7O2 — CID 158781861

About (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[1,3-dimethyl-4-[2-(4-methylphenyl)acetyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]prop-2-en-1-one

(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[1,3-dimethyl-4-[2-(4-methylphenyl)acetyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]prop-2-en-1-one (PubChem CID 158781861) has the molecular formula C27H26ClN7O2 and a molecular weight of 516.01 g/mol. Its IUPAC name is (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[1,3-dimethyl-4-[2-(4-methylphenyl)acetyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[1,3-dimethyl-4-[2-(4-methylphenyl)acetyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]prop-2-en-1-one
• PubChem CID: 158781861
• Molecular Formula: C27H26ClN7O2
• Molecular Weight: 516.01 g/mol
• Exact Mass: 515.18
• IUPAC Name: (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[1,3-dimethyl-4-[2-(4-methylphenyl)acetyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]prop-2-en-1-one
• SMILES: Cc1ccc(CC(=O)C2c3c(C)nn(C)c3CCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1
• InChI: InChI=1S/C27H26ClN7O2/c1-17-4-6-19(7-5-17)14-24(36)27-26-18(2)30-33(3)23(26)12-13-34(27)25(37)11-8-20-15-21(28)9-10-22(20)35-16-29-31-32-35/h4-11,15-16,27H,12-14H2,1-3H3/b11-8+
• InChIKey: CLTYBEYATLTZGZ-DHZHZOJOSA-N
• XLogP: 3.62
• TPSA: 98.80 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.01
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[1,3-dimethyl-4-[2-(4-methylphenyl)acetyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]prop-2-en-1-one?

The IUPAC name of (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[1,3-dimethyl-4-[2-(4-methylphenyl)acetyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]prop-2-en-1-one (CID 158781861) is (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[1,3-dimethyl-4-[2-(4-methylphenyl)acetyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]prop-2-en-1-one.

What is the SMILES notation for (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[1,3-dimethyl-4-[2-(4-methylphenyl)acetyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]prop-2-en-1-one?

The canonical SMILES for (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[1,3-dimethyl-4-[2-(4-methylphenyl)acetyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]prop-2-en-1-one is Cc1ccc(CC(=O)C2c3c(C)nn(C)c3CCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.

What is the InChIKey of (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[1,3-dimethyl-4-[2-(4-methylphenyl)acetyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]prop-2-en-1-one?

The InChIKey is CLTYBEYATLTZGZ-DHZHZOJOSA-N. The full InChI is InChI=1S/C27H26ClN7O2/c1-17-4-6-19(7-5-17)14-24(36)27-26-18(2)30-33(3)23(26)12-13-34(27)25(37)11-8-20-15-21(28)9-10-22(20)35-16-29-31-32-35/h4-11,15-16,27H,12-14H2,1-3H3/b11-8+.

What are the key properties of (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[1,3-dimethyl-4-[2-(4-methylphenyl)acetyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]prop-2-en-1-one?

(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[1,3-dimethyl-4-[2-(4-methylphenyl)acetyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]prop-2-en-1-one has a molecular weight of 516.01 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[1,3-dimethyl-4-[2-(4-methylphenyl)acetyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]prop-2-en-1-one is sourced from PubChem (CID 158781861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).