N-[(3R,5R)-1-azabicyclo[3.2.1]octan-3-yl]-4-(4-chlorophenyl)pyrazole-1-carboxamide

C17H19ClN4O — CID 21083376

IUPACN-[(3R,5R)-1-azabicyclo[3.2.1]octan-3-yl]-4-(4-chlorophenyl)pyrazole-1-carboxamide
SMILESO=C(N[C@@H]1C[C@H]2CCN(C2)C1)n1cc(-c2ccc(Cl)cc2)cn1
InChIInChI=1S/C17H19ClN4O/c18-15-3-1-13(2-4-15)14-8-19-22(10-14)17(23)20-16-7-12-5-6-21(9-12)11-16/h1-4,8,10,12,16H,5-7,9,11H2,(H,20,23)/t12-,16-/m1/s1
InChIKeySTJIHBJYCRTXSH-MLGOLLRUSA-N
MW330.82 g/mol
LogP2.86
Rot. Bonds2

About N-[(3R,5R)-1-azabicyclo[3.2.1]octan-3-yl]-4-(4-chlorophenyl)pyrazole-1-carboxamide

N-[(3R,5R)-1-azabicyclo[3.2.1]octan-3-yl]-4-(4-chlorophenyl)pyrazole-1-carboxamide (PubChem CID 21083376) has the molecular formula C17H19ClN4O and a molecular weight of 330.82 g/mol. Its IUPAC name is N-[(3R,5R)-1-azabicyclo[3.2.1]octan-3-yl]-4-(4-chlorophenyl)pyrazole-1-carboxamide.

Molecular Properties

Compound NameN-[(3R,5R)-1-azabicyclo[3.2.1]octan-3-yl]-4-(4-chlorophenyl)pyrazole-1-carboxamide
PubChem CID21083376
Molecular FormulaC17H19ClN4O
Molecular Weight330.82 g/mol
Exact Mass330.12
IUPAC NameN-[(3R,5R)-1-azabicyclo[3.2.1]octan-3-yl]-4-(4-chlorophenyl)pyrazole-1-carboxamide
SMILESO=C(N[C@@H]1C[C@H]2CCN(C2)C1)n1cc(-c2ccc(Cl)cc2)cn1
InChIInChI=1S/C17H19ClN4O/c18-15-3-1-13(2-4-15)14-8-19-22(10-14)17(23)20-16-7-12-5-6-21(9-12)11-16/h1-4,8,10,12,16H,5-7,9,11H2,(H,20,23)/t12-,16-/m1/s1
InChIKeySTJIHBJYCRTXSH-MLGOLLRUSA-N
XLogP2.86
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.82
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,5R)-1-azabicyclo[3.2.1]octan-3-yl]-4-(4-chlorophenyl)pyrazole-1-carboxamide?
The IUPAC name of N-[(3R,5R)-1-azabicyclo[3.2.1]octan-3-yl]-4-(4-chlorophenyl)pyrazole-1-carboxamide (CID 21083376) is N-[(3R,5R)-1-azabicyclo[3.2.1]octan-3-yl]-4-(4-chlorophenyl)pyrazole-1-carboxamide.
What is the SMILES notation for N-[(3R,5R)-1-azabicyclo[3.2.1]octan-3-yl]-4-(4-chlorophenyl)pyrazole-1-carboxamide?
The canonical SMILES for N-[(3R,5R)-1-azabicyclo[3.2.1]octan-3-yl]-4-(4-chlorophenyl)pyrazole-1-carboxamide is O=C(N[C@@H]1C[C@H]2CCN(C2)C1)n1cc(-c2ccc(Cl)cc2)cn1.
What is the InChIKey of N-[(3R,5R)-1-azabicyclo[3.2.1]octan-3-yl]-4-(4-chlorophenyl)pyrazole-1-carboxamide?
The InChIKey is STJIHBJYCRTXSH-MLGOLLRUSA-N. The full InChI is InChI=1S/C17H19ClN4O/c18-15-3-1-13(2-4-15)14-8-19-22(10-14)17(23)20-16-7-12-5-6-21(9-12)11-16/h1-4,8,10,12,16H,5-7,9,11H2,(H,20,23)/t12-,16-/m1/s1.
What are the key properties of N-[(3R,5R)-1-azabicyclo[3.2.1]octan-3-yl]-4-(4-chlorophenyl)pyrazole-1-carboxamide?
N-[(3R,5R)-1-azabicyclo[3.2.1]octan-3-yl]-4-(4-chlorophenyl)pyrazole-1-carboxamide has a molecular weight of 330.82 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,5R)-1-azabicyclo[3.2.1]octan-3-yl]-4-(4-chlorophenyl)pyrazole-1-carboxamide is sourced from PubChem (CID 21083376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).