(8E)-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide

C29H26Cl2N4O2 — CID 58882527

IUPAC(8E)-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide
SMILESCOc1ccc(/C=C2\CCCCc3c(C(=O)NCc4ccccn4)nn(-c4ccc(Cl)cc4Cl)c32)cc1
InChIInChI=1S/C29H26Cl2N4O2/c1-37-23-12-9-19(10-13-23)16-20-6-2-3-8-24-27(29(36)33-18-22-7-4-5-15-32-22)34-35(28(20)24)26-14-11-21(30)17-25(26)31/h4-5,7,9-17H,2-3,6,8,18H2,1H3,(H,33,36)/b20-16+
InChIKeyMLHJWKGSGNLJBK-CAPFRKAQSA-N
MW533.46 g/mol
LogP6.78
Rot. Bonds6

About (8E)-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide

(8E)-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide (PubChem CID 58882527) has the molecular formula C29H26Cl2N4O2 and a molecular weight of 533.46 g/mol. Its IUPAC name is (8E)-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide.

Molecular Properties

Compound Name(8E)-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide
PubChem CID58882527
Molecular FormulaC29H26Cl2N4O2
Molecular Weight533.46 g/mol
Exact Mass532.14
IUPAC Name(8E)-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide
SMILESCOc1ccc(/C=C2\CCCCc3c(C(=O)NCc4ccccn4)nn(-c4ccc(Cl)cc4Cl)c32)cc1
InChIInChI=1S/C29H26Cl2N4O2/c1-37-23-12-9-19(10-13-23)16-20-6-2-3-8-24-27(29(36)33-18-22-7-4-5-15-32-22)34-35(28(20)24)26-14-11-21(30)17-25(26)31/h4-5,7,9-17H,2-3,6,8,18H2,1H3,(H,33,36)/b20-16+
InChIKeyMLHJWKGSGNLJBK-CAPFRKAQSA-N
XLogP6.78
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.46
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (8E)-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8E)-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide?
The IUPAC name of (8E)-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide (CID 58882527) is (8E)-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide.
What is the SMILES notation for (8E)-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide?
The canonical SMILES for (8E)-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide is COc1ccc(/C=C2\CCCCc3c(C(=O)NCc4ccccn4)nn(-c4ccc(Cl)cc4Cl)c32)cc1.
What is the InChIKey of (8E)-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide?
The InChIKey is MLHJWKGSGNLJBK-CAPFRKAQSA-N. The full InChI is InChI=1S/C29H26Cl2N4O2/c1-37-23-12-9-19(10-13-23)16-20-6-2-3-8-24-27(29(36)33-18-22-7-4-5-15-32-22)34-35(28(20)24)26-14-11-21(30)17-25(26)31/h4-5,7,9-17H,2-3,6,8,18H2,1H3,(H,33,36)/b20-16+.
What are the key properties of (8E)-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide?
(8E)-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide has a molecular weight of 533.46 g/mol, XLogP of 6.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8E)-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide is sourced from PubChem (CID 58882527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).