8-[(4-chlorophenyl)methylidene]-N-[(1R)-2-hydroxy-1-phenylethyl]-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazole-3-carboxamide

C24H24ClN3O2 — CID 90773797

IUPAC8-[(4-chlorophenyl)methylidene]-N-[(1R)-2-hydroxy-1-phenylethyl]-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazole-3-carboxamide
SMILESO=C(N[C@@H](CO)c1ccccc1)c1[nH]nc2c1CCCCC2=Cc1ccc(Cl)cc1
InChIInChI=1S/C24H24ClN3O2/c25-19-12-10-16(11-13-19)14-18-8-4-5-9-20-22(18)27-28-23(20)24(30)26-21(15-29)17-6-2-1-3-7-17/h1-3,6-7,10-14,21,29H,4-5,8-9,15H2,(H,26,30)(H,27,28)/t21-/m0/s1
InChIKeyLLBFTFFJABJIEV-NRFANRHFSA-N
MW421.93 g/mol
LogP4.79
Rot. Bonds5

About 8-[(4-chlorophenyl)methylidene]-N-[(1R)-2-hydroxy-1-phenylethyl]-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazole-3-carboxamide

8-[(4-chlorophenyl)methylidene]-N-[(1R)-2-hydroxy-1-phenylethyl]-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazole-3-carboxamide (PubChem CID 90773797) has the molecular formula C24H24ClN3O2 and a molecular weight of 421.93 g/mol. Its IUPAC name is 8-[(4-chlorophenyl)methylidene]-N-[(1R)-2-hydroxy-1-phenylethyl]-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazole-3-carboxamide.

Molecular Properties

Compound Name8-[(4-chlorophenyl)methylidene]-N-[(1R)-2-hydroxy-1-phenylethyl]-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazole-3-carboxamide
PubChem CID90773797
Molecular FormulaC24H24ClN3O2
Molecular Weight421.93 g/mol
Exact Mass421.16
IUPAC Name8-[(4-chlorophenyl)methylidene]-N-[(1R)-2-hydroxy-1-phenylethyl]-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazole-3-carboxamide
SMILESO=C(N[C@@H](CO)c1ccccc1)c1[nH]nc2c1CCCCC2=Cc1ccc(Cl)cc1
InChIInChI=1S/C24H24ClN3O2/c25-19-12-10-16(11-13-19)14-18-8-4-5-9-20-22(18)27-28-23(20)24(30)26-21(15-29)17-6-2-1-3-7-17/h1-3,6-7,10-14,21,29H,4-5,8-9,15H2,(H,26,30)(H,27,28)/t21-/m0/s1
InChIKeyLLBFTFFJABJIEV-NRFANRHFSA-N
XLogP4.79
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.93
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(8E)-8-[(4-chlorophenyl)methylidene]-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazole-3-carboxamide
CID 59687159
(2S)-2-[[(8E)-8-[(3-chlorophenyl)methylidene]-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazole-3-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 68963852
(8E)-8-[(4-chlorophenyl)methylidene]-1-(2,4-dichlorophenyl)-N-(2-hydroxy-1-phenylethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-[(1S)-2-hydroxy-1-phenylethyl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-(2-phenylpropan-2-yl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide
CID 158768608
N-(2-hydroxy-1-phenylethyl)-2,4-dihydrochromeno[4,3-c]pyrazole-3-carboxamide
CID 91820892
4-chloro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
CID 1480121
methyl (2R)-2-[[(8E)-8-[(3-chlorophenyl)methylidene]-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazole-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate
CID 58882548
8-[(3-chlorophenyl)methyl]-N-[(1R)-2-hydroxy-1-phenylethyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide
CID 58882537
(7E)-1-(2,4-dichlorophenyl)-N-[(1R)-2-hydroxy-1-phenylethyl]-7-(thiophen-3-ylmethylidene)-5,6-dihydro-4H-indazole-3-carboxamide
CID 67509176
N-(2-hydroxy-1-phenylethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 24947641
(8E)-8-[(4-chlorophenyl)methylidene]-3-[(E)-2-methylsulfonylethenyl]-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazole
CID 87085383
3-chloro-4-fluoro-N-[(1R)-2-hydroxy-1-phenylethyl]benzamide
CID 103944456
2-(4-chlorophenyl)-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide
CID 39394106

Frequently Asked Questions

What is the IUPAC name of 8-[(4-chlorophenyl)methylidene]-N-[(1R)-2-hydroxy-1-phenylethyl]-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazole-3-carboxamide?
The IUPAC name of 8-[(4-chlorophenyl)methylidene]-N-[(1R)-2-hydroxy-1-phenylethyl]-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazole-3-carboxamide (CID 90773797) is 8-[(4-chlorophenyl)methylidene]-N-[(1R)-2-hydroxy-1-phenylethyl]-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazole-3-carboxamide.
What is the SMILES notation for 8-[(4-chlorophenyl)methylidene]-N-[(1R)-2-hydroxy-1-phenylethyl]-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazole-3-carboxamide?
The canonical SMILES for 8-[(4-chlorophenyl)methylidene]-N-[(1R)-2-hydroxy-1-phenylethyl]-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazole-3-carboxamide is O=C(N[C@@H](CO)c1ccccc1)c1[nH]nc2c1CCCCC2=Cc1ccc(Cl)cc1.
What is the InChIKey of 8-[(4-chlorophenyl)methylidene]-N-[(1R)-2-hydroxy-1-phenylethyl]-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazole-3-carboxamide?
The InChIKey is LLBFTFFJABJIEV-NRFANRHFSA-N. The full InChI is InChI=1S/C24H24ClN3O2/c25-19-12-10-16(11-13-19)14-18-8-4-5-9-20-22(18)27-28-23(20)24(30)26-21(15-29)17-6-2-1-3-7-17/h1-3,6-7,10-14,21,29H,4-5,8-9,15H2,(H,26,30)(H,27,28)/t21-/m0/s1.
What are the key properties of 8-[(4-chlorophenyl)methylidene]-N-[(1R)-2-hydroxy-1-phenylethyl]-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazole-3-carboxamide?
8-[(4-chlorophenyl)methylidene]-N-[(1R)-2-hydroxy-1-phenylethyl]-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazole-3-carboxamide has a molecular weight of 421.93 g/mol, XLogP of 4.79, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-chlorophenyl)methylidene]-N-[(1R)-2-hydroxy-1-phenylethyl]-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazole-3-carboxamide is sourced from PubChem (CID 90773797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).