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

C34H29ClFN7O3 — CID 162236537

IUPAC(E)-1-[4-[2-(4-acetylphenyl)acetyl]-1-benzyl-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one
SMILESCC(=O)c1ccc(CC(=O)C2c3c(C)nn(Cc4ccccc4)c3CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)cc1
InChIInChI=1S/C34H29ClFN7O3/c1-21-32-29(42(38-21)19-24-6-4-3-5-7-24)16-17-41(34(32)30(45)18-23-8-10-25(11-9-23)22(2)44)31(46)15-12-26-28(43-20-37-39-40-43)14-13-27(35)33(26)36/h3-15,20,34H,16-19H2,1-2H3/b15-12+
InChIKeyLXFPOFYYWCEDGQ-NTCAYCPXSA-N
MW638.10 g/mol
LogP5.16
Rot. Bonds9

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

(E)-1-[4-[2-(4-acetylphenyl)acetyl]-1-benzyl-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one (PubChem CID 162236537) has the molecular formula C34H29ClFN7O3 and a molecular weight of 638.10 g/mol. Its IUPAC name is (E)-1-[4-[2-(4-acetylphenyl)acetyl]-1-benzyl-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[2-(4-acetylphenyl)acetyl]-1-benzyl-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one
PubChem CID162236537
Molecular FormulaC34H29ClFN7O3
Molecular Weight638.10 g/mol
Exact Mass637.20
IUPAC Name(E)-1-[4-[2-(4-acetylphenyl)acetyl]-1-benzyl-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one
SMILESCC(=O)c1ccc(CC(=O)C2c3c(C)nn(Cc4ccccc4)c3CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)cc1
InChIInChI=1S/C34H29ClFN7O3/c1-21-32-29(42(38-21)19-24-6-4-3-5-7-24)16-17-41(34(32)30(45)18-23-8-10-25(11-9-23)22(2)44)31(46)15-12-26-28(43-20-37-39-40-43)14-13-27(35)33(26)36/h3-15,20,34H,16-19H2,1-2H3/b15-12+
InChIKeyLXFPOFYYWCEDGQ-NTCAYCPXSA-N
XLogP5.16
TPSA115.87 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.10
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (E)-1-[4-[2-(4-acetylphenyl)acetyl]-1-benzyl-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one with MolForge

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Related Compounds

(7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-N-[(1R)-1-phenylethyl]-5-[2-(tetrazol-1-yl)acetyl]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide
CID 134139255
US11597728, Example 46
CID 146454930
US11597728, Example 141
CID 157512311
US11597728, Example 49
CID 168058504
US11597728, Example 50
CID 168058505
US11597728, Example 51
CID 168058506
7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-chloro-4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59461708
7-N-[(1S)-1-(4-acetylphenyl)ethyl]-5-N-[(3-chloro-4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59461885
7-N-[(4-acetylcyclohexyl)methyl]-5-N-[(3-chloro-4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59462369
7-N-[(4-acetylphenyl)methyl]-5-N-[(3-chloro-4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59462427
5-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-1,3-dimethyl-N-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-4-carboxamide
CID 89501119
5-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-1,3-dimethyl-N-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-4-carboxamide
CID 123766852

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[2-(4-acetylphenyl)acetyl]-1-benzyl-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-[4-[2-(4-acetylphenyl)acetyl]-1-benzyl-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one (CID 162236537) is (E)-1-[4-[2-(4-acetylphenyl)acetyl]-1-benzyl-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[2-(4-acetylphenyl)acetyl]-1-benzyl-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[2-(4-acetylphenyl)acetyl]-1-benzyl-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one is CC(=O)c1ccc(CC(=O)C2c3c(C)nn(Cc4ccccc4)c3CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)cc1.
What is the InChIKey of (E)-1-[4-[2-(4-acetylphenyl)acetyl]-1-benzyl-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one?
The InChIKey is LXFPOFYYWCEDGQ-NTCAYCPXSA-N. The full InChI is InChI=1S/C34H29ClFN7O3/c1-21-32-29(42(38-21)19-24-6-4-3-5-7-24)16-17-41(34(32)30(45)18-23-8-10-25(11-9-23)22(2)44)31(46)15-12-26-28(43-20-37-39-40-43)14-13-27(35)33(26)36/h3-15,20,34H,16-19H2,1-2H3/b15-12+.
What are the key properties of (E)-1-[4-[2-(4-acetylphenyl)acetyl]-1-benzyl-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one?
(E)-1-[4-[2-(4-acetylphenyl)acetyl]-1-benzyl-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one has a molecular weight of 638.10 g/mol, XLogP of 5.16, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[2-(4-acetylphenyl)acetyl]-1-benzyl-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 162236537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).