N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-(2-methylphenyl)pyrazole-1-carboxamide

C17H20N4O — CID 91040334

IUPACN-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-(2-methylphenyl)pyrazole-1-carboxamide
SMILESCc1ccccc1-c1cnn(C(=O)N[C@@H]2C[C@H]3CC[C@@H]2N3)c1
InChIInChI=1S/C17H20N4O/c1-11-4-2-3-5-14(11)12-9-18-21(10-12)17(22)20-16-8-13-6-7-15(16)19-13/h2-5,9-10,13,15-16,19H,6-8H2,1H3,(H,20,22)/t13-,15+,16-/m1/s1
InChIKeyJHLRFFXSVFQNOM-VNQPRFMTSA-N
MW296.37 g/mol
LogP2.31
Rot. Bonds2

About N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-(2-methylphenyl)pyrazole-1-carboxamide

N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-(2-methylphenyl)pyrazole-1-carboxamide (PubChem CID 91040334) has the molecular formula C17H20N4O and a molecular weight of 296.37 g/mol. Its IUPAC name is N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-(2-methylphenyl)pyrazole-1-carboxamide.

Molecular Properties

Compound NameN-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-(2-methylphenyl)pyrazole-1-carboxamide
PubChem CID91040334
Molecular FormulaC17H20N4O
Molecular Weight296.37 g/mol
Exact Mass296.16
IUPAC NameN-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-(2-methylphenyl)pyrazole-1-carboxamide
SMILESCc1ccccc1-c1cnn(C(=O)N[C@@H]2C[C@H]3CC[C@@H]2N3)c1
InChIInChI=1S/C17H20N4O/c1-11-4-2-3-5-14(11)12-9-18-21(10-12)17(22)20-16-8-13-6-7-15(16)19-13/h2-5,9-10,13,15-16,19H,6-8H2,1H3,(H,20,22)/t13-,15+,16-/m1/s1
InChIKeyJHLRFFXSVFQNOM-VNQPRFMTSA-N
XLogP2.31
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-(2-methylphenyl)pyrazole-1-carboxamide?
The IUPAC name of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-(2-methylphenyl)pyrazole-1-carboxamide (CID 91040334) is N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-(2-methylphenyl)pyrazole-1-carboxamide.
What is the SMILES notation for N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-(2-methylphenyl)pyrazole-1-carboxamide?
The canonical SMILES for N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-(2-methylphenyl)pyrazole-1-carboxamide is Cc1ccccc1-c1cnn(C(=O)N[C@@H]2C[C@H]3CC[C@@H]2N3)c1.
What is the InChIKey of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-(2-methylphenyl)pyrazole-1-carboxamide?
The InChIKey is JHLRFFXSVFQNOM-VNQPRFMTSA-N. The full InChI is InChI=1S/C17H20N4O/c1-11-4-2-3-5-14(11)12-9-18-21(10-12)17(22)20-16-8-13-6-7-15(16)19-13/h2-5,9-10,13,15-16,19H,6-8H2,1H3,(H,20,22)/t13-,15+,16-/m1/s1.
What are the key properties of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-(2-methylphenyl)pyrazole-1-carboxamide?
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-(2-methylphenyl)pyrazole-1-carboxamide has a molecular weight of 296.37 g/mol, XLogP of 2.31, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-(2-methylphenyl)pyrazole-1-carboxamide is sourced from PubChem (CID 91040334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).