1-[3-[7-butoxy-3-[4-(2-chloro-3-methoxyphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one

C31H33ClN4O4 — CID 139465275

IUPAC1-[3-[7-butoxy-3-[4-(2-chloro-3-methoxyphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(n2nc(-c3ccc(Oc4cccc(OC)c4Cl)cc3)c3cncc(OCCCC)c32)C1
InChIInChI=1S/C31H33ClN4O4/c1-4-6-17-39-27-19-33-18-24-30(34-36(31(24)27)22-9-8-16-35(20-22)28(37)5-2)21-12-14-23(15-13-21)40-26-11-7-10-25(38-3)29(26)32/h5,7,10-15,18-19,22H,2,4,6,8-9,16-17,20H2,1,3H3
InChIKeyAHOFBHQYAWQGNG-UHFFFAOYSA-N
MW561.08 g/mol
LogP7.08
Rot. Bonds10

About 1-[3-[7-butoxy-3-[4-(2-chloro-3-methoxyphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one

1-[3-[7-butoxy-3-[4-(2-chloro-3-methoxyphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 139465275) has the molecular formula C31H33ClN4O4 and a molecular weight of 561.08 g/mol. Its IUPAC name is 1-[3-[7-butoxy-3-[4-(2-chloro-3-methoxyphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[7-butoxy-3-[4-(2-chloro-3-methoxyphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one
PubChem CID139465275
Molecular FormulaC31H33ClN4O4
Molecular Weight561.08 g/mol
Exact Mass560.22
IUPAC Name1-[3-[7-butoxy-3-[4-(2-chloro-3-methoxyphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(n2nc(-c3ccc(Oc4cccc(OC)c4Cl)cc3)c3cncc(OCCCC)c32)C1
InChIInChI=1S/C31H33ClN4O4/c1-4-6-17-39-27-19-33-18-24-30(34-36(31(24)27)22-9-8-16-35(20-22)28(37)5-2)21-12-14-23(15-13-21)40-26-11-7-10-25(38-3)29(26)32/h5,7,10-15,18-19,22H,2,4,6,8-9,16-17,20H2,1,3H3
InChIKeyAHOFBHQYAWQGNG-UHFFFAOYSA-N
XLogP7.08
TPSA78.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.08
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-butoxy-3-[4-(2-chloro-3-methoxyphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[7-butoxy-3-[4-(2-chloro-3-methoxyphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 139465275) is 1-[3-[7-butoxy-3-[4-(2-chloro-3-methoxyphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[7-butoxy-3-[4-(2-chloro-3-methoxyphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[7-butoxy-3-[4-(2-chloro-3-methoxyphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC(n2nc(-c3ccc(Oc4cccc(OC)c4Cl)cc3)c3cncc(OCCCC)c32)C1.
What is the InChIKey of 1-[3-[7-butoxy-3-[4-(2-chloro-3-methoxyphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is AHOFBHQYAWQGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN4O4/c1-4-6-17-39-27-19-33-18-24-30(34-36(31(24)27)22-9-8-16-35(20-22)28(37)5-2)21-12-14-23(15-13-21)40-26-11-7-10-25(38-3)29(26)32/h5,7,10-15,18-19,22H,2,4,6,8-9,16-17,20H2,1,3H3.
What are the key properties of 1-[3-[7-butoxy-3-[4-(2-chloro-3-methoxyphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one?
1-[3-[7-butoxy-3-[4-(2-chloro-3-methoxyphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 561.08 g/mol, XLogP of 7.08, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[7-butoxy-3-[4-(2-chloro-3-methoxyphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 139465275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).