(9S)-9-[(3-chlorophenyl)methyl]-N-[(1R)-1-cyclohexa-2,4-dien-1-yl-2-hydroxyethyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide

C25H30ClN3O2 — CID 70827672

IUPAC(9S)-9-[(3-chlorophenyl)methyl]-N-[(1R)-1-cyclohexa-2,4-dien-1-yl-2-hydroxyethyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide
SMILESO=C(N[C@@H](CO)C1C=CC=CC1)c1n[nH]c2c1CCCCC[C@H]2Cc1cccc(Cl)c1
InChIInChI=1S/C25H30ClN3O2/c26-20-12-7-8-17(15-20)14-19-11-5-2-6-13-21-23(19)28-29-24(21)25(31)27-22(16-30)18-9-3-1-4-10-18/h1,3-4,7-9,12,15,18-19,22,30H,2,5-6,10-11,13-14,16H2,(H,27,31)(H,28,29)/t18?,19-,22-/m0/s1
InChIKeyKOEWJSCIPWQHRO-MLLWHUAMSA-N
MW439.99 g/mol
LogP4.73
Rot. Bonds6

About (9S)-9-[(3-chlorophenyl)methyl]-N-[(1R)-1-cyclohexa-2,4-dien-1-yl-2-hydroxyethyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide

(9S)-9-[(3-chlorophenyl)methyl]-N-[(1R)-1-cyclohexa-2,4-dien-1-yl-2-hydroxyethyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide (PubChem CID 70827672) has the molecular formula C25H30ClN3O2 and a molecular weight of 439.99 g/mol. Its IUPAC name is (9S)-9-[(3-chlorophenyl)methyl]-N-[(1R)-1-cyclohexa-2,4-dien-1-yl-2-hydroxyethyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide.

Molecular Properties

Compound Name(9S)-9-[(3-chlorophenyl)methyl]-N-[(1R)-1-cyclohexa-2,4-dien-1-yl-2-hydroxyethyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide
PubChem CID70827672
Molecular FormulaC25H30ClN3O2
Molecular Weight439.99 g/mol
Exact Mass439.20
IUPAC Name(9S)-9-[(3-chlorophenyl)methyl]-N-[(1R)-1-cyclohexa-2,4-dien-1-yl-2-hydroxyethyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide
SMILESO=C(N[C@@H](CO)C1C=CC=CC1)c1n[nH]c2c1CCCCC[C@H]2Cc1cccc(Cl)c1
InChIInChI=1S/C25H30ClN3O2/c26-20-12-7-8-17(15-20)14-19-11-5-2-6-13-21-23(19)28-29-24(21)25(31)27-22(16-30)18-9-3-1-4-10-18/h1,3-4,7-9,12,15,18-19,22,30H,2,5-6,10-11,13-14,16H2,(H,27,31)(H,28,29)/t18?,19-,22-/m0/s1
InChIKeyKOEWJSCIPWQHRO-MLLWHUAMSA-N
XLogP4.73
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.99
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (9S)-9-[(3-chlorophenyl)methyl]-N-[(1R)-1-cyclohexa-2,4-dien-1-yl-2-hydroxyethyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-9-[(3-chlorophenyl)methyl]-N-[(1R)-1-cyclohexa-2,4-dien-1-yl-2-hydroxyethyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide?
The IUPAC name of (9S)-9-[(3-chlorophenyl)methyl]-N-[(1R)-1-cyclohexa-2,4-dien-1-yl-2-hydroxyethyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide (CID 70827672) is (9S)-9-[(3-chlorophenyl)methyl]-N-[(1R)-1-cyclohexa-2,4-dien-1-yl-2-hydroxyethyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide.
What is the SMILES notation for (9S)-9-[(3-chlorophenyl)methyl]-N-[(1R)-1-cyclohexa-2,4-dien-1-yl-2-hydroxyethyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide?
The canonical SMILES for (9S)-9-[(3-chlorophenyl)methyl]-N-[(1R)-1-cyclohexa-2,4-dien-1-yl-2-hydroxyethyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide is O=C(N[C@@H](CO)C1C=CC=CC1)c1n[nH]c2c1CCCCC[C@H]2Cc1cccc(Cl)c1.
What is the InChIKey of (9S)-9-[(3-chlorophenyl)methyl]-N-[(1R)-1-cyclohexa-2,4-dien-1-yl-2-hydroxyethyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide?
The InChIKey is KOEWJSCIPWQHRO-MLLWHUAMSA-N. The full InChI is InChI=1S/C25H30ClN3O2/c26-20-12-7-8-17(15-20)14-19-11-5-2-6-13-21-23(19)28-29-24(21)25(31)27-22(16-30)18-9-3-1-4-10-18/h1,3-4,7-9,12,15,18-19,22,30H,2,5-6,10-11,13-14,16H2,(H,27,31)(H,28,29)/t18?,19-,22-/m0/s1.
What are the key properties of (9S)-9-[(3-chlorophenyl)methyl]-N-[(1R)-1-cyclohexa-2,4-dien-1-yl-2-hydroxyethyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide?
(9S)-9-[(3-chlorophenyl)methyl]-N-[(1R)-1-cyclohexa-2,4-dien-1-yl-2-hydroxyethyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide has a molecular weight of 439.99 g/mol, XLogP of 4.73, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-9-[(3-chlorophenyl)methyl]-N-[(1R)-1-cyclohexa-2,4-dien-1-yl-2-hydroxyethyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide is sourced from PubChem (CID 70827672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).