4-[2-[6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-1-ethyl-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-7-yl]-2-oxoethyl]benzoic acid

About 4-[2-[6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-1-ethyl-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-7-yl]-2-oxoethyl]benzoic acid

4-[2-[6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-1-ethyl-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-7-yl]-2-oxoethyl]benzoic acid (PubChem CID 149016184) has the molecular formula C28H26ClN7O4 and a molecular weight of 560.01 g/mol. Its IUPAC name is 4-[2-[6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-1-ethyl-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-7-yl]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name	4-[2-[6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-1-ethyl-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-7-yl]-2-oxoethyl]benzoic acid
PubChem CID	149016184
Molecular Formula	C28H26ClN7O4
Molecular Weight	560.01 g/mol
Exact Mass	559.17
IUPAC Name	4-[2-[6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-1-ethyl-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-7-yl]-2-oxoethyl]benzoic acid
SMILES	CCn1nc(C)c2c1C(C(=O)Cc1ccc(C(=O)O)cc1)N(C(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)CC2
InChI	InChI=1S/C28H26ClN7O4/c1-3-35-26-22(17(2)31-35)12-13-34(27(26)24(37)14-18-4-6-19(7-5-18)28(39)40)25(38)11-8-20-15-21(29)9-10-23(20)36-16-30-32-33-36/h4-11,15-16,27H,3,12-14H2,1-2H3,(H,39,40)/b11-8+
InChIKey	QCORKUKLNXDSND-DHZHZOJOSA-N
XLogP	3.49
TPSA	136.10 Å²
H-Bond Donors	1
H-Bond Acceptors	9
Rotatable Bonds	8
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.01
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-1-ethyl-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-7-yl]-2-oxoethyl]benzoic acid?

The IUPAC name of 4-[2-[6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-1-ethyl-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-7-yl]-2-oxoethyl]benzoic acid (CID 149016184) is 4-[2-[6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-1-ethyl-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-7-yl]-2-oxoethyl]benzoic acid.

What is the SMILES notation for 4-[2-[6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-1-ethyl-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-7-yl]-2-oxoethyl]benzoic acid?

The canonical SMILES for 4-[2-[6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-1-ethyl-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-7-yl]-2-oxoethyl]benzoic acid is CCn1nc(C)c2c1C(C(=O)Cc1ccc(C(=O)O)cc1)N(C(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)CC2.

What is the InChIKey of 4-[2-[6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-1-ethyl-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-7-yl]-2-oxoethyl]benzoic acid?

The InChIKey is QCORKUKLNXDSND-DHZHZOJOSA-N. The full InChI is InChI=1S/C28H26ClN7O4/c1-3-35-26-22(17(2)31-35)12-13-34(27(26)24(37)14-18-4-6-19(7-5-18)28(39)40)25(38)11-8-20-15-21(29)9-10-23(20)36-16-30-32-33-36/h4-11,15-16,27H,3,12-14H2,1-2H3,(H,39,40)/b11-8+.

What are the key properties of 4-[2-[6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-1-ethyl-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-7-yl]-2-oxoethyl]benzoic acid?

4-[2-[6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-1-ethyl-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-7-yl]-2-oxoethyl]benzoic acid has a molecular weight of 560.01 g/mol, XLogP of 3.49, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-1-ethyl-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-7-yl]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 149016184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).