1-[(1S)-1-(3-chlorophenyl)ethyl]-5-N-[(1S,5R)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]-3-N-methylpyrazole-3,5-dicarboxamide

C20H23ClN4O3 — CID 135318354

IUPAC1-[(1S)-1-(3-chlorophenyl)ethyl]-5-N-[(1S,5R)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]-3-N-methylpyrazole-3,5-dicarboxamide
SMILESCNC(=O)c1cc(C(=O)NC2[C@H]3CC(O)C[C@@H]23)n([C@@H](C)c2cccc(Cl)c2)n1
InChIInChI=1S/C20H23ClN4O3/c1-10(11-4-3-5-12(21)6-11)25-17(9-16(24-25)19(27)22-2)20(28)23-18-14-7-13(26)8-15(14)18/h3-6,9-10,13-15,18,26H,7-8H2,1-2H3,(H,22,27)(H,23,28)/t10-,13?,14-,15+,18?/m0/s1
InChIKeyOBUUYZANEKZKPZ-WOVLTSFNSA-N
MW402.88 g/mol
LogP2.00
Rot. Bonds5

About 1-[(1S)-1-(3-chlorophenyl)ethyl]-5-N-[(1S,5R)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]-3-N-methylpyrazole-3,5-dicarboxamide

1-[(1S)-1-(3-chlorophenyl)ethyl]-5-N-[(1S,5R)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]-3-N-methylpyrazole-3,5-dicarboxamide (PubChem CID 135318354) has the molecular formula C20H23ClN4O3 and a molecular weight of 402.88 g/mol. Its IUPAC name is 1-[(1S)-1-(3-chlorophenyl)ethyl]-5-N-[(1S,5R)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]-3-N-methylpyrazole-3,5-dicarboxamide.

Molecular Properties

Compound Name1-[(1S)-1-(3-chlorophenyl)ethyl]-5-N-[(1S,5R)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]-3-N-methylpyrazole-3,5-dicarboxamide
PubChem CID135318354
Molecular FormulaC20H23ClN4O3
Molecular Weight402.88 g/mol
Exact Mass402.15
IUPAC Name1-[(1S)-1-(3-chlorophenyl)ethyl]-5-N-[(1S,5R)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]-3-N-methylpyrazole-3,5-dicarboxamide
SMILESCNC(=O)c1cc(C(=O)NC2[C@H]3CC(O)C[C@@H]23)n([C@@H](C)c2cccc(Cl)c2)n1
InChIInChI=1S/C20H23ClN4O3/c1-10(11-4-3-5-12(21)6-11)25-17(9-16(24-25)19(27)22-2)20(28)23-18-14-7-13(26)8-15(14)18/h3-6,9-10,13-15,18,26H,7-8H2,1-2H3,(H,22,27)(H,23,28)/t10-,13?,14-,15+,18?/m0/s1
InChIKeyOBUUYZANEKZKPZ-WOVLTSFNSA-N
XLogP2.00
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[(1S)-1-(3-chlorophenyl)ethyl]-5-N-[(1S,5R)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]-3-N-methylpyrazole-3,5-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3-chlorophenyl)ethyl]-5-N-[(1S,5R)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]-3-N-methylpyrazole-3,5-dicarboxamide?
The IUPAC name of 1-[(1S)-1-(3-chlorophenyl)ethyl]-5-N-[(1S,5R)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]-3-N-methylpyrazole-3,5-dicarboxamide (CID 135318354) is 1-[(1S)-1-(3-chlorophenyl)ethyl]-5-N-[(1S,5R)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]-3-N-methylpyrazole-3,5-dicarboxamide.
What is the SMILES notation for 1-[(1S)-1-(3-chlorophenyl)ethyl]-5-N-[(1S,5R)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]-3-N-methylpyrazole-3,5-dicarboxamide?
The canonical SMILES for 1-[(1S)-1-(3-chlorophenyl)ethyl]-5-N-[(1S,5R)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]-3-N-methylpyrazole-3,5-dicarboxamide is CNC(=O)c1cc(C(=O)NC2[C@H]3CC(O)C[C@@H]23)n([C@@H](C)c2cccc(Cl)c2)n1.
What is the InChIKey of 1-[(1S)-1-(3-chlorophenyl)ethyl]-5-N-[(1S,5R)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]-3-N-methylpyrazole-3,5-dicarboxamide?
The InChIKey is OBUUYZANEKZKPZ-WOVLTSFNSA-N. The full InChI is InChI=1S/C20H23ClN4O3/c1-10(11-4-3-5-12(21)6-11)25-17(9-16(24-25)19(27)22-2)20(28)23-18-14-7-13(26)8-15(14)18/h3-6,9-10,13-15,18,26H,7-8H2,1-2H3,(H,22,27)(H,23,28)/t10-,13?,14-,15+,18?/m0/s1.
What are the key properties of 1-[(1S)-1-(3-chlorophenyl)ethyl]-5-N-[(1S,5R)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]-3-N-methylpyrazole-3,5-dicarboxamide?
1-[(1S)-1-(3-chlorophenyl)ethyl]-5-N-[(1S,5R)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]-3-N-methylpyrazole-3,5-dicarboxamide has a molecular weight of 402.88 g/mol, XLogP of 2.00, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3-chlorophenyl)ethyl]-5-N-[(1S,5R)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]-3-N-methylpyrazole-3,5-dicarboxamide is sourced from PubChem (CID 135318354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).