5-N-[(1R,5S)-3-methoxy-6-bicyclo[3.1.0]hexanyl]-3-N-methyl-1-[(1S)-1-phenylethyl]pyrazole-3,5-dicarboxamide

C21H26N4O3 — CID 142417966

IUPAC5-N-[(1R,5S)-3-methoxy-6-bicyclo[3.1.0]hexanyl]-3-N-methyl-1-[(1S)-1-phenylethyl]pyrazole-3,5-dicarboxamide
SMILESCNC(=O)c1cc(C(=O)NC2[C@H]3CC(OC)C[C@@H]23)n([C@@H](C)c2ccccc2)n1
InChIInChI=1S/C21H26N4O3/c1-12(13-7-5-4-6-8-13)25-18(11-17(24-25)20(26)22-2)21(27)23-19-15-9-14(28-3)10-16(15)19/h4-8,11-12,14-16,19H,9-10H2,1-3H3,(H,22,26)(H,23,27)/t12-,14?,15-,16+,19?/m0/s1
InChIKeyXIYZXXJTKWLRBO-BOILEMQGSA-N
MW382.46 g/mol
LogP2.01
Rot. Bonds6

About 5-N-[(1R,5S)-3-methoxy-6-bicyclo[3.1.0]hexanyl]-3-N-methyl-1-[(1S)-1-phenylethyl]pyrazole-3,5-dicarboxamide

5-N-[(1R,5S)-3-methoxy-6-bicyclo[3.1.0]hexanyl]-3-N-methyl-1-[(1S)-1-phenylethyl]pyrazole-3,5-dicarboxamide (PubChem CID 142417966) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is 5-N-[(1R,5S)-3-methoxy-6-bicyclo[3.1.0]hexanyl]-3-N-methyl-1-[(1S)-1-phenylethyl]pyrazole-3,5-dicarboxamide.

Molecular Properties

Compound Name5-N-[(1R,5S)-3-methoxy-6-bicyclo[3.1.0]hexanyl]-3-N-methyl-1-[(1S)-1-phenylethyl]pyrazole-3,5-dicarboxamide
PubChem CID142417966
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name5-N-[(1R,5S)-3-methoxy-6-bicyclo[3.1.0]hexanyl]-3-N-methyl-1-[(1S)-1-phenylethyl]pyrazole-3,5-dicarboxamide
SMILESCNC(=O)c1cc(C(=O)NC2[C@H]3CC(OC)C[C@@H]23)n([C@@H](C)c2ccccc2)n1
InChIInChI=1S/C21H26N4O3/c1-12(13-7-5-4-6-8-13)25-18(11-17(24-25)20(26)22-2)21(27)23-19-15-9-14(28-3)10-16(15)19/h4-8,11-12,14-16,19H,9-10H2,1-3H3,(H,22,26)(H,23,27)/t12-,14?,15-,16+,19?/m0/s1
InChIKeyXIYZXXJTKWLRBO-BOILEMQGSA-N
XLogP2.01
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-N-[(1R,5S)-3-methoxy-6-bicyclo[3.1.0]hexanyl]-3-N-methyl-1-[(1S)-1-phenylethyl]pyrazole-3,5-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-N-[(1R,5S)-3-methoxy-6-bicyclo[3.1.0]hexanyl]-3-N-methyl-1-[(1S)-1-phenylethyl]pyrazole-3,5-dicarboxamide?
The IUPAC name of 5-N-[(1R,5S)-3-methoxy-6-bicyclo[3.1.0]hexanyl]-3-N-methyl-1-[(1S)-1-phenylethyl]pyrazole-3,5-dicarboxamide (CID 142417966) is 5-N-[(1R,5S)-3-methoxy-6-bicyclo[3.1.0]hexanyl]-3-N-methyl-1-[(1S)-1-phenylethyl]pyrazole-3,5-dicarboxamide.
What is the SMILES notation for 5-N-[(1R,5S)-3-methoxy-6-bicyclo[3.1.0]hexanyl]-3-N-methyl-1-[(1S)-1-phenylethyl]pyrazole-3,5-dicarboxamide?
The canonical SMILES for 5-N-[(1R,5S)-3-methoxy-6-bicyclo[3.1.0]hexanyl]-3-N-methyl-1-[(1S)-1-phenylethyl]pyrazole-3,5-dicarboxamide is CNC(=O)c1cc(C(=O)NC2[C@H]3CC(OC)C[C@@H]23)n([C@@H](C)c2ccccc2)n1.
What is the InChIKey of 5-N-[(1R,5S)-3-methoxy-6-bicyclo[3.1.0]hexanyl]-3-N-methyl-1-[(1S)-1-phenylethyl]pyrazole-3,5-dicarboxamide?
The InChIKey is XIYZXXJTKWLRBO-BOILEMQGSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-12(13-7-5-4-6-8-13)25-18(11-17(24-25)20(26)22-2)21(27)23-19-15-9-14(28-3)10-16(15)19/h4-8,11-12,14-16,19H,9-10H2,1-3H3,(H,22,26)(H,23,27)/t12-,14?,15-,16+,19?/m0/s1.
What are the key properties of 5-N-[(1R,5S)-3-methoxy-6-bicyclo[3.1.0]hexanyl]-3-N-methyl-1-[(1S)-1-phenylethyl]pyrazole-3,5-dicarboxamide?
5-N-[(1R,5S)-3-methoxy-6-bicyclo[3.1.0]hexanyl]-3-N-methyl-1-[(1S)-1-phenylethyl]pyrazole-3,5-dicarboxamide has a molecular weight of 382.46 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[(1R,5S)-3-methoxy-6-bicyclo[3.1.0]hexanyl]-3-N-methyl-1-[(1S)-1-phenylethyl]pyrazole-3,5-dicarboxamide is sourced from PubChem (CID 142417966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).