(1R,4S)-N-[3-(pyrazol-1-ylmethyl)phenyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide

C17H20N4O — CID 94653102

IUPAC(1R,4S)-N-[3-(pyrazol-1-ylmethyl)phenyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(Nc1cccc(Cn2cccn2)c1)N1C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C17H20N4O/c22-17(21-12-14-5-6-16(21)10-14)19-15-4-1-3-13(9-15)11-20-8-2-7-18-20/h1-4,7-9,14,16H,5-6,10-12H2,(H,19,22)/t14-,16+/m0/s1
InChIKeyGQZFNYPKSDUVOH-GOEBONIOSA-N
MW296.37 g/mol
LogP2.95
Rot. Bonds3

About (1R,4S)-N-[3-(pyrazol-1-ylmethyl)phenyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide

(1R,4S)-N-[3-(pyrazol-1-ylmethyl)phenyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 94653102) has the molecular formula C17H20N4O and a molecular weight of 296.37 g/mol. Its IUPAC name is (1R,4S)-N-[3-(pyrazol-1-ylmethyl)phenyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,4S)-N-[3-(pyrazol-1-ylmethyl)phenyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID94653102
Molecular FormulaC17H20N4O
Molecular Weight296.37 g/mol
Exact Mass296.16
IUPAC Name(1R,4S)-N-[3-(pyrazol-1-ylmethyl)phenyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(Nc1cccc(Cn2cccn2)c1)N1C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C17H20N4O/c22-17(21-12-14-5-6-16(21)10-14)19-15-4-1-3-13(9-15)11-20-8-2-7-18-20/h1-4,7-9,14,16H,5-6,10-12H2,(H,19,22)/t14-,16+/m0/s1
InChIKeyGQZFNYPKSDUVOH-GOEBONIOSA-N
XLogP2.95
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-hydroxy-N-[3-(pyrazol-1-ylmethyl)phenyl]pyrrolidine-1-carboxamide
CID 111431314
3-(hydroxymethyl)-N-[3-(pyrazol-1-ylmethyl)phenyl]pyrrolidine-1-carboxamide
CID 111443078
N-[3-(pyrazol-1-ylmethyl)phenyl]-3-pyrrolidin-1-ylpiperidine-1-carboxamide
CID 56796288
N-[3-(butanoylamino)phenyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide
CID 156607608
1-(1-cyclopropylpiperidin-4-yl)-3-[3-(pyrazol-1-ylmethyl)phenyl]urea
CID 86988645
N-[3-(pyrazol-1-ylmethyl)phenyl]morpholine-4-carboxamide
CID 34688755
N-[3-(pyrazol-1-ylmethyl)phenyl]oxane-4-carboxamide
CID 39190126
2-amino-N-[3-(pyrazol-1-ylmethyl)phenyl]acetamide
CID 43697313
4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-N-(3-ethylphenyl)-4-oxobutanamide
CID 131901526
1-(2-cyclopropyl-1-hydroxypropan-2-yl)-3-[3-(pyrazol-1-ylmethyl)phenyl]urea
CID 111976294
2-methyl-6-phenyl-N-[3-(pyrazol-1-ylmethyl)phenyl]morpholine-4-carboxamide
CID 47746600
2-amino-N-[3-(pyrazol-1-ylmethyl)phenyl]propanamide
CID 43697329

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-N-[3-(pyrazol-1-ylmethyl)phenyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1R,4S)-N-[3-(pyrazol-1-ylmethyl)phenyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide (CID 94653102) is (1R,4S)-N-[3-(pyrazol-1-ylmethyl)phenyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1R,4S)-N-[3-(pyrazol-1-ylmethyl)phenyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1R,4S)-N-[3-(pyrazol-1-ylmethyl)phenyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide is O=C(Nc1cccc(Cn2cccn2)c1)N1C[C@H]2CC[C@@H]1C2.
What is the InChIKey of (1R,4S)-N-[3-(pyrazol-1-ylmethyl)phenyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is GQZFNYPKSDUVOH-GOEBONIOSA-N. The full InChI is InChI=1S/C17H20N4O/c22-17(21-12-14-5-6-16(21)10-14)19-15-4-1-3-13(9-15)11-20-8-2-7-18-20/h1-4,7-9,14,16H,5-6,10-12H2,(H,19,22)/t14-,16+/m0/s1.
What are the key properties of (1R,4S)-N-[3-(pyrazol-1-ylmethyl)phenyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide?
(1R,4S)-N-[3-(pyrazol-1-ylmethyl)phenyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 296.37 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-N-[3-(pyrazol-1-ylmethyl)phenyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 94653102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).