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

C30H28Cl2N4O2 — CID 90879105

IUPAC1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-N-[(1R)-1-pyridin-2-ylethyl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide
SMILESCOc1ccc(C=C2CCCCc3c(C(=O)N[C@H](C)c4ccccn4)nn(-c4ccc(Cl)cc4Cl)c32)cc1
InChIInChI=1S/C30H28Cl2N4O2/c1-19(26-9-5-6-16-33-26)34-30(37)28-24-8-4-3-7-21(17-20-10-13-23(38-2)14-11-20)29(24)36(35-28)27-15-12-22(31)18-25(27)32/h5-6,9-19H,3-4,7-8H2,1-2H3,(H,34,37)/t19-/m1/s1
InChIKeyYKGAWRIHDCKXST-LJQANCHMSA-N
MW547.49 g/mol
LogP7.34
Rot. Bonds6

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

1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-N-[(1R)-1-pyridin-2-ylethyl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide (PubChem CID 90879105) has the molecular formula C30H28Cl2N4O2 and a molecular weight of 547.49 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-N-[(1R)-1-pyridin-2-ylethyl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-N-[(1R)-1-pyridin-2-ylethyl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide
PubChem CID90879105
Molecular FormulaC30H28Cl2N4O2
Molecular Weight547.49 g/mol
Exact Mass546.16
IUPAC Name1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-N-[(1R)-1-pyridin-2-ylethyl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide
SMILESCOc1ccc(C=C2CCCCc3c(C(=O)N[C@H](C)c4ccccn4)nn(-c4ccc(Cl)cc4Cl)c32)cc1
InChIInChI=1S/C30H28Cl2N4O2/c1-19(26-9-5-6-16-33-26)34-30(37)28-24-8-4-3-7-21(17-20-10-13-23(38-2)14-11-20)29(24)36(35-28)27-15-12-22(31)18-25(27)32/h5-6,9-19H,3-4,7-8H2,1-2H3,(H,34,37)/t19-/m1/s1
InChIKeyYKGAWRIHDCKXST-LJQANCHMSA-N
XLogP7.34
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.49
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-N-[(1R)-1-pyridin-2-ylethyl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide?
The IUPAC name of 1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-N-[(1R)-1-pyridin-2-ylethyl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide (CID 90879105) is 1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-N-[(1R)-1-pyridin-2-ylethyl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-N-[(1R)-1-pyridin-2-ylethyl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide?
The canonical SMILES for 1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-N-[(1R)-1-pyridin-2-ylethyl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide is COc1ccc(C=C2CCCCc3c(C(=O)N[C@H](C)c4ccccn4)nn(-c4ccc(Cl)cc4Cl)c32)cc1.
What is the InChIKey of 1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-N-[(1R)-1-pyridin-2-ylethyl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide?
The InChIKey is YKGAWRIHDCKXST-LJQANCHMSA-N. The full InChI is InChI=1S/C30H28Cl2N4O2/c1-19(26-9-5-6-16-33-26)34-30(37)28-24-8-4-3-7-21(17-20-10-13-23(38-2)14-11-20)29(24)36(35-28)27-15-12-22(31)18-25(27)32/h5-6,9-19H,3-4,7-8H2,1-2H3,(H,34,37)/t19-/m1/s1.
What are the key properties of 1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-N-[(1R)-1-pyridin-2-ylethyl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide?
1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-N-[(1R)-1-pyridin-2-ylethyl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide has a molecular weight of 547.49 g/mol, XLogP of 7.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-N-[(1R)-1-pyridin-2-ylethyl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide is sourced from PubChem (CID 90879105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).