(1R,2S,4R)-N-methyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C19H21N3O — CID 56748968

IUPAC(1R,2S,4R)-N-methyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCN(Cc1cn[nH]c1-c1ccccc1)C(=O)[C@H]1C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C19H21N3O/c1-22(19(23)17-10-13-7-8-15(17)9-13)12-16-11-20-21-18(16)14-5-3-2-4-6-14/h2-8,11,13,15,17H,9-10,12H2,1H3,(H,20,21)/t13-,15+,17+/m1/s1
InChIKeyAUYJCTYRPZIQOR-KMFMINBZSA-N
MW307.40 g/mol
LogP3.25
Rot. Bonds4

About (1R,2S,4R)-N-methyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

(1R,2S,4R)-N-methyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 56748968) has the molecular formula C19H21N3O and a molecular weight of 307.40 g/mol. Its IUPAC name is (1R,2S,4R)-N-methyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,4R)-N-methyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID56748968
Molecular FormulaC19H21N3O
Molecular Weight307.40 g/mol
Exact Mass307.17
IUPAC Name(1R,2S,4R)-N-methyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCN(Cc1cn[nH]c1-c1ccccc1)C(=O)[C@H]1C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C19H21N3O/c1-22(19(23)17-10-13-7-8-15(17)9-13)12-16-11-20-21-18(16)14-5-3-2-4-6-14/h2-8,11,13,15,17H,9-10,12H2,1H3,(H,20,21)/t13-,15+,17+/m1/s1
InChIKeyAUYJCTYRPZIQOR-KMFMINBZSA-N
XLogP3.25
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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,2S,4R)-N-methyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of (1R,2S,4R)-N-methyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 56748968) is (1R,2S,4R)-N-methyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for (1R,2S,4R)-N-methyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for (1R,2S,4R)-N-methyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is CN(Cc1cn[nH]c1-c1ccccc1)C(=O)[C@H]1C[C@@H]2C=C[C@H]1C2.
What is the InChIKey of (1R,2S,4R)-N-methyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is AUYJCTYRPZIQOR-KMFMINBZSA-N. The full InChI is InChI=1S/C19H21N3O/c1-22(19(23)17-10-13-7-8-15(17)9-13)12-16-11-20-21-18(16)14-5-3-2-4-6-14/h2-8,11,13,15,17H,9-10,12H2,1H3,(H,20,21)/t13-,15+,17+/m1/s1.
What are the key properties of (1R,2S,4R)-N-methyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
(1R,2S,4R)-N-methyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 307.40 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R)-N-methyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 56748968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).