(E)-1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-phenyl-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one

C30H28ClN3O2 — CID 108750050

IUPAC(E)-1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-phenyl-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one
SMILESCC(C)Oc1ccc(/C=C(/C(=O)N2CCc3[nH]nc(-c4cccc(Cl)c4)c3C2)c2ccccc2)cc1
InChIInChI=1S/C30H28ClN3O2/c1-20(2)36-25-13-11-21(12-14-25)17-26(22-7-4-3-5-8-22)30(35)34-16-15-28-27(19-34)29(33-32-28)23-9-6-10-24(31)18-23/h3-14,17-18,20H,15-16,19H2,1-2H3,(H,32,33)/b26-17+
InChIKeyBPGNKQDLYNZRMY-YZSQISJMSA-N
MW498.03 g/mol
LogP6.64
Rot. Bonds6

About (E)-1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-phenyl-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one

(E)-1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-phenyl-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one (PubChem CID 108750050) has the molecular formula C30H28ClN3O2 and a molecular weight of 498.03 g/mol. Its IUPAC name is (E)-1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-phenyl-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-phenyl-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one
PubChem CID108750050
Molecular FormulaC30H28ClN3O2
Molecular Weight498.03 g/mol
Exact Mass497.19
IUPAC Name(E)-1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-phenyl-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one
SMILESCC(C)Oc1ccc(/C=C(/C(=O)N2CCc3[nH]nc(-c4cccc(Cl)c4)c3C2)c2ccccc2)cc1
InChIInChI=1S/C30H28ClN3O2/c1-20(2)36-25-13-11-21(12-14-25)17-26(22-7-4-3-5-8-22)30(35)34-16-15-28-27(19-34)29(33-32-28)23-9-6-10-24(31)18-23/h3-14,17-18,20H,15-16,19H2,1-2H3,(H,32,33)/b26-17+
InChIKeyBPGNKQDLYNZRMY-YZSQISJMSA-N
XLogP6.64
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.03
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-phenyl-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-phenyl-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one (CID 108750050) is (E)-1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-phenyl-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-phenyl-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-phenyl-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one is CC(C)Oc1ccc(/C=C(/C(=O)N2CCc3[nH]nc(-c4cccc(Cl)c4)c3C2)c2ccccc2)cc1.
What is the InChIKey of (E)-1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-phenyl-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one?
The InChIKey is BPGNKQDLYNZRMY-YZSQISJMSA-N. The full InChI is InChI=1S/C30H28ClN3O2/c1-20(2)36-25-13-11-21(12-14-25)17-26(22-7-4-3-5-8-22)30(35)34-16-15-28-27(19-34)29(33-32-28)23-9-6-10-24(31)18-23/h3-14,17-18,20H,15-16,19H2,1-2H3,(H,32,33)/b26-17+.
What are the key properties of (E)-1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-phenyl-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one?
(E)-1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-phenyl-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one has a molecular weight of 498.03 g/mol, XLogP of 6.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-phenyl-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 108750050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).