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

C28H25ClFN7O3 — CID 158832672

IUPAC(E)-1-[4-[2-(4-acetylphenyl)acetyl]-2,3-dimethyl-6,7-dihydro-4H-pyrazolo[4,3-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(nn(C)c3C)CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)cc1
InChIInChI=1S/C28H25ClFN7O3/c1-16-26-22(32-35(16)3)12-13-36(28(26)24(39)14-18-4-6-19(7-5-18)17(2)38)25(40)11-8-20-23(37-15-31-33-34-37)10-9-21(29)27(20)30/h4-11,15,28H,12-14H2,1-3H3/b11-8+
InChIKeyWIRQVJWRFDUZGP-DHZHZOJOSA-N
MW562.01 g/mol
LogP3.65
Rot. Bonds7

About (E)-1-[4-[2-(4-acetylphenyl)acetyl]-2,3-dimethyl-6,7-dihydro-4H-pyrazolo[4,3-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]-2,3-dimethyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one (PubChem CID 158832672) has the molecular formula C28H25ClFN7O3 and a molecular weight of 562.01 g/mol. Its IUPAC name is (E)-1-[4-[2-(4-acetylphenyl)acetyl]-2,3-dimethyl-6,7-dihydro-4H-pyrazolo[4,3-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]-2,3-dimethyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one
PubChem CID158832672
Molecular FormulaC28H25ClFN7O3
Molecular Weight562.01 g/mol
Exact Mass561.17
IUPAC Name(E)-1-[4-[2-(4-acetylphenyl)acetyl]-2,3-dimethyl-6,7-dihydro-4H-pyrazolo[4,3-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(nn(C)c3C)CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)cc1
InChIInChI=1S/C28H25ClFN7O3/c1-16-26-22(32-35(16)3)12-13-36(28(26)24(39)14-18-4-6-19(7-5-18)17(2)38)25(40)11-8-20-23(37-15-31-33-34-37)10-9-21(29)27(20)30/h4-11,15,28H,12-14H2,1-3H3/b11-8+
InChIKeyWIRQVJWRFDUZGP-DHZHZOJOSA-N
XLogP3.65
TPSA115.87 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.01
LogP ≤ 53.65
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]-2,3-dimethyl-6,7-dihydro-4H-pyrazolo[4,3-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
US11186582, Example 474
CID 118471493
US11186582, Example 471
CID 118471810
US11186582, Example 483
CID 118471699
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
2-[1-(5-Chloro-1-ethylindazol-3-yl)pyrrolidin-3-yl]-1-(4-fluorophenyl)ethanone
CID 22376909
7-N-[(1R)-2-amino-1-(4-carbamoylphenyl)-2-oxoethyl]-5-N-[(3-chloro-4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59461116
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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[2-(4-acetylphenyl)acetyl]-2,3-dimethyl-6,7-dihydro-4H-pyrazolo[4,3-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]-2,3-dimethyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one (CID 158832672) is (E)-1-[4-[2-(4-acetylphenyl)acetyl]-2,3-dimethyl-6,7-dihydro-4H-pyrazolo[4,3-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]-2,3-dimethyl-6,7-dihydro-4H-pyrazolo[4,3-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]-2,3-dimethyl-6,7-dihydro-4H-pyrazolo[4,3-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(nn(C)c3C)CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)cc1.
What is the InChIKey of (E)-1-[4-[2-(4-acetylphenyl)acetyl]-2,3-dimethyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one?
The InChIKey is WIRQVJWRFDUZGP-DHZHZOJOSA-N. The full InChI is InChI=1S/C28H25ClFN7O3/c1-16-26-22(32-35(16)3)12-13-36(28(26)24(39)14-18-4-6-19(7-5-18)17(2)38)25(40)11-8-20-23(37-15-31-33-34-37)10-9-21(29)27(20)30/h4-11,15,28H,12-14H2,1-3H3/b11-8+.
What are the key properties of (E)-1-[4-[2-(4-acetylphenyl)acetyl]-2,3-dimethyl-6,7-dihydro-4H-pyrazolo[4,3-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]-2,3-dimethyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one has a molecular weight of 562.01 g/mol, XLogP of 3.65, 7 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]-2,3-dimethyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 158832672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).