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(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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(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
SMILESCc1ccc(CC(=O)C2c3c(C)nn(C)c3CCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1
InChIInChI=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+
InChIKeyCLTYBEYATLTZGZ-DHZHZOJOSA-N
MW516.01 g/mol
LogP3.62
Rot. Bonds6

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 CID158781861
Molecular FormulaC27H26ClN7O2
Molecular Weight516.01 g/mol
Exact Mass515.18
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
SMILESCc1ccc(CC(=O)C2c3c(C)nn(C)c3CCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1
InChIInChI=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+
InChIKeyCLTYBEYATLTZGZ-DHZHZOJOSA-N
XLogP3.62
TPSA98.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.01
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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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).

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