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

C16H17ClN4O — CID 91370029

IUPACN-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-(2-chlorophenyl)pyrazole-1-carboxamide
SMILESO=C(N[C@@H]1C[C@H]2CC[C@@H]1N2)n1cc(-c2ccccc2Cl)cn1
InChIInChI=1S/C16H17ClN4O/c17-13-4-2-1-3-12(13)10-8-18-21(9-10)16(22)20-15-7-11-5-6-14(15)19-11/h1-4,8-9,11,14-15,19H,5-7H2,(H,20,22)/t11-,14+,15-/m1/s1
InChIKeyVFCSZDJOOMAAON-BYCMXARLSA-N
MW316.79 g/mol
LogP2.65
Rot. Bonds2

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

N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-(2-chlorophenyl)pyrazole-1-carboxamide (PubChem CID 91370029) has the molecular formula C16H17ClN4O and a molecular weight of 316.79 g/mol. Its IUPAC name is N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-(2-chlorophenyl)pyrazole-1-carboxamide.

Molecular Properties

Compound NameN-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-(2-chlorophenyl)pyrazole-1-carboxamide
PubChem CID91370029
Molecular FormulaC16H17ClN4O
Molecular Weight316.79 g/mol
Exact Mass316.11
IUPAC NameN-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-(2-chlorophenyl)pyrazole-1-carboxamide
SMILESO=C(N[C@@H]1C[C@H]2CC[C@@H]1N2)n1cc(-c2ccccc2Cl)cn1
InChIInChI=1S/C16H17ClN4O/c17-13-4-2-1-3-12(13)10-8-18-21(9-10)16(22)20-15-7-11-5-6-14(15)19-11/h1-4,8-9,11,14-15,19H,5-7H2,(H,20,22)/t11-,14+,15-/m1/s1
InChIKeyVFCSZDJOOMAAON-BYCMXARLSA-N
XLogP2.65
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.79
LogP ≤ 52.65
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-chlorophenyl)pyrazole-1-carboxamide?
The IUPAC name of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-(2-chlorophenyl)pyrazole-1-carboxamide (CID 91370029) is N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-(2-chlorophenyl)pyrazole-1-carboxamide.
What is the SMILES notation for N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-(2-chlorophenyl)pyrazole-1-carboxamide?
The canonical SMILES for N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-(2-chlorophenyl)pyrazole-1-carboxamide is O=C(N[C@@H]1C[C@H]2CC[C@@H]1N2)n1cc(-c2ccccc2Cl)cn1.
What is the InChIKey of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-(2-chlorophenyl)pyrazole-1-carboxamide?
The InChIKey is VFCSZDJOOMAAON-BYCMXARLSA-N. The full InChI is InChI=1S/C16H17ClN4O/c17-13-4-2-1-3-12(13)10-8-18-21(9-10)16(22)20-15-7-11-5-6-14(15)19-11/h1-4,8-9,11,14-15,19H,5-7H2,(H,20,22)/t11-,14+,15-/m1/s1.
What are the key properties of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-(2-chlorophenyl)pyrazole-1-carboxamide?
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-(2-chlorophenyl)pyrazole-1-carboxamide has a molecular weight of 316.79 g/mol, XLogP of 2.65, 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-chlorophenyl)pyrazole-1-carboxamide is sourced from PubChem (CID 91370029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).