(1R,2R,4S)-N-[(1R)-1-(1,3-dimethylpyrazol-4-yl)ethyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide

C17H23N3O — CID 124811239

IUPAC(1R,2R,4S)-N-[(1R)-1-(1,3-dimethylpyrazol-4-yl)ethyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide
SMILESCc1nn(C)cc1[C@@H](C)NC(=O)[C@@H]1C[C@H]2C=C[C@H]1C21CC1
InChIInChI=1S/C17H23N3O/c1-10(14-9-20(3)19-11(14)2)18-16(21)13-8-12-4-5-15(13)17(12)6-7-17/h4-5,9-10,12-13,15H,6-8H2,1-3H3,(H,18,21)/t10-,12-,13-,15-/m1/s1
InChIKeyWQDMOEYORCFMGC-BPGGGUHBSA-N
MW285.39 g/mol
LogP2.51
Rot. Bonds3

About (1R,2R,4S)-N-[(1R)-1-(1,3-dimethylpyrazol-4-yl)ethyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide

(1R,2R,4S)-N-[(1R)-1-(1,3-dimethylpyrazol-4-yl)ethyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide (PubChem CID 124811239) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is (1R,2R,4S)-N-[(1R)-1-(1,3-dimethylpyrazol-4-yl)ethyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,4S)-N-[(1R)-1-(1,3-dimethylpyrazol-4-yl)ethyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide
PubChem CID124811239
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name(1R,2R,4S)-N-[(1R)-1-(1,3-dimethylpyrazol-4-yl)ethyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide
SMILESCc1nn(C)cc1[C@@H](C)NC(=O)[C@@H]1C[C@H]2C=C[C@H]1C21CC1
InChIInChI=1S/C17H23N3O/c1-10(14-9-20(3)19-11(14)2)18-16(21)13-8-12-4-5-15(13)17(12)6-7-17/h4-5,9-10,12-13,15H,6-8H2,1-3H3,(H,18,21)/t10-,12-,13-,15-/m1/s1
InChIKeyWQDMOEYORCFMGC-BPGGGUHBSA-N
XLogP2.51
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-N-[(1R)-1-(1,3-dimethylpyrazol-4-yl)ethyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide?
The IUPAC name of (1R,2R,4S)-N-[(1R)-1-(1,3-dimethylpyrazol-4-yl)ethyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide (CID 124811239) is (1R,2R,4S)-N-[(1R)-1-(1,3-dimethylpyrazol-4-yl)ethyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide.
What is the SMILES notation for (1R,2R,4S)-N-[(1R)-1-(1,3-dimethylpyrazol-4-yl)ethyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide?
The canonical SMILES for (1R,2R,4S)-N-[(1R)-1-(1,3-dimethylpyrazol-4-yl)ethyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide is Cc1nn(C)cc1[C@@H](C)NC(=O)[C@@H]1C[C@H]2C=C[C@H]1C21CC1.
What is the InChIKey of (1R,2R,4S)-N-[(1R)-1-(1,3-dimethylpyrazol-4-yl)ethyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide?
The InChIKey is WQDMOEYORCFMGC-BPGGGUHBSA-N. The full InChI is InChI=1S/C17H23N3O/c1-10(14-9-20(3)19-11(14)2)18-16(21)13-8-12-4-5-15(13)17(12)6-7-17/h4-5,9-10,12-13,15H,6-8H2,1-3H3,(H,18,21)/t10-,12-,13-,15-/m1/s1.
What are the key properties of (1R,2R,4S)-N-[(1R)-1-(1,3-dimethylpyrazol-4-yl)ethyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide?
(1R,2R,4S)-N-[(1R)-1-(1,3-dimethylpyrazol-4-yl)ethyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide has a molecular weight of 285.39 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-N-[(1R)-1-(1,3-dimethylpyrazol-4-yl)ethyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide is sourced from PubChem (CID 124811239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).