N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-(3-fluorophenyl)pyrazole-1-carboxamide

C16H17FN4O — CID 90945287

IUPACN-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-(3-fluorophenyl)pyrazole-1-carboxamide
SMILESO=C(N[C@@H]1C[C@H]2CC[C@@H]1N2)n1cc(-c2cccc(F)c2)cn1
InChIInChI=1S/C16H17FN4O/c17-12-3-1-2-10(6-12)11-8-18-21(9-11)16(22)20-15-7-13-4-5-14(15)19-13/h1-3,6,8-9,13-15,19H,4-5,7H2,(H,20,22)/t13-,14+,15-/m1/s1
InChIKeyNNFRYZXGWFCRLA-QLFBSQMISA-N
MW300.34 g/mol
LogP2.14
Rot. Bonds2

About N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-(3-fluorophenyl)pyrazole-1-carboxamide

N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-(3-fluorophenyl)pyrazole-1-carboxamide (PubChem CID 90945287) has the molecular formula C16H17FN4O and a molecular weight of 300.34 g/mol. Its IUPAC name is N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-(3-fluorophenyl)pyrazole-1-carboxamide.

Molecular Properties

Compound NameN-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-(3-fluorophenyl)pyrazole-1-carboxamide
PubChem CID90945287
Molecular FormulaC16H17FN4O
Molecular Weight300.34 g/mol
Exact Mass300.14
IUPAC NameN-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-(3-fluorophenyl)pyrazole-1-carboxamide
SMILESO=C(N[C@@H]1C[C@H]2CC[C@@H]1N2)n1cc(-c2cccc(F)c2)cn1
InChIInChI=1S/C16H17FN4O/c17-12-3-1-2-10(6-12)11-8-18-21(9-11)16(22)20-15-7-13-4-5-14(15)19-13/h1-3,6,8-9,13-15,19H,4-5,7H2,(H,20,22)/t13-,14+,15-/m1/s1
InChIKeyNNFRYZXGWFCRLA-QLFBSQMISA-N
XLogP2.14
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 52.14
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-(3-fluorophenyl)pyrazole-1-carboxamide?
The IUPAC name of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-(3-fluorophenyl)pyrazole-1-carboxamide (CID 90945287) is N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-(3-fluorophenyl)pyrazole-1-carboxamide.
What is the SMILES notation for N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-(3-fluorophenyl)pyrazole-1-carboxamide?
The canonical SMILES for N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-(3-fluorophenyl)pyrazole-1-carboxamide is O=C(N[C@@H]1C[C@H]2CC[C@@H]1N2)n1cc(-c2cccc(F)c2)cn1.
What is the InChIKey of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-(3-fluorophenyl)pyrazole-1-carboxamide?
The InChIKey is NNFRYZXGWFCRLA-QLFBSQMISA-N. The full InChI is InChI=1S/C16H17FN4O/c17-12-3-1-2-10(6-12)11-8-18-21(9-11)16(22)20-15-7-13-4-5-14(15)19-13/h1-3,6,8-9,13-15,19H,4-5,7H2,(H,20,22)/t13-,14+,15-/m1/s1.
What are the key properties of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-(3-fluorophenyl)pyrazole-1-carboxamide?
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-(3-fluorophenyl)pyrazole-1-carboxamide has a molecular weight of 300.34 g/mol, XLogP of 2.14, 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-(3-fluorophenyl)pyrazole-1-carboxamide is sourced from PubChem (CID 90945287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).