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

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

(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[2-ethyl-7-[2-[4-(1-hydroxyethenyl)phenyl]acetyl]-3-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]prop-2-en-1-one (PubChem CID 157050720) has the molecular formula C29H27ClFN7O3 and a molecular weight of 576.03 g/mol. Its IUPAC name is (E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[2-ethyl-7-[2-[4-(1-hydroxyethenyl)phenyl]acetyl]-3-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]prop-2-en-1-one.

Molecular Properties

Compound Name	(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[2-ethyl-7-[2-[4-(1-hydroxyethenyl)phenyl]acetyl]-3-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]prop-2-en-1-one
PubChem CID	157050720
Molecular Formula	C29H27ClFN7O3
Molecular Weight	576.03 g/mol
Exact Mass	575.18
IUPAC Name	(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[2-ethyl-7-[2-[4-(1-hydroxyethenyl)phenyl]acetyl]-3-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]prop-2-en-1-one
SMILES	C=C(O)c1ccc(CC(=O)C2c3nn(CC)c(C)c3CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)cc1
InChI	InChI=1S/C29H27ClFN7O3/c1-4-37-17(2)21-13-14-36(29(28(21)33-37)25(40)15-19-5-7-20(8-6-19)18(3)39)26(41)12-9-22-24(38-16-32-34-35-38)11-10-23(30)27(22)31/h5-12,16,29,39H,3-4,13-15H2,1-2H3/b12-9+
InChIKey	OZBGAOQHWXGBAW-FMIVXFBMSA-N
XLogP	4.46
TPSA	119.03 Å²
H-Bond Donors	1
H-Bond Acceptors	9
Rotatable Bonds	8
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.03
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

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

The IUPAC name of (E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[2-ethyl-7-[2-[4-(1-hydroxyethenyl)phenyl]acetyl]-3-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]prop-2-en-1-one (CID 157050720) is (E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[2-ethyl-7-[2-[4-(1-hydroxyethenyl)phenyl]acetyl]-3-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]prop-2-en-1-one.

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

The canonical SMILES for (E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[2-ethyl-7-[2-[4-(1-hydroxyethenyl)phenyl]acetyl]-3-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]prop-2-en-1-one is C=C(O)c1ccc(CC(=O)C2c3nn(CC)c(C)c3CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)cc1.

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

The InChIKey is OZBGAOQHWXGBAW-FMIVXFBMSA-N. The full InChI is InChI=1S/C29H27ClFN7O3/c1-4-37-17(2)21-13-14-36(29(28(21)33-37)25(40)15-19-5-7-20(8-6-19)18(3)39)26(41)12-9-22-24(38-16-32-34-35-38)11-10-23(30)27(22)31/h5-12,16,29,39H,3-4,13-15H2,1-2H3/b12-9+.

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

(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[2-ethyl-7-[2-[4-(1-hydroxyethenyl)phenyl]acetyl]-3-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]prop-2-en-1-one has a molecular weight of 576.03 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[2-ethyl-7-[2-[4-(1-hydroxyethenyl)phenyl]acetyl]-3-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]prop-2-en-1-one is sourced from PubChem (CID 157050720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).