(1S,2S,4R)-2-ethyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide

C20H26N4O — CID 154821685

IUPAC(1S,2S,4R)-2-ethyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESCC[C@]1(C(=O)NCc2ccccc2Cn2cccn2)C[C@H]2CC[C@@H]1N2
InChIInChI=1S/C20H26N4O/c1-2-20(12-17-8-9-18(20)23-17)19(25)21-13-15-6-3-4-7-16(15)14-24-11-5-10-22-24/h3-7,10-11,17-18,23H,2,8-9,12-14H2,1H3,(H,21,25)/t17-,18+,20+/m1/s1
InChIKeyCJFDLPBTQAZDOO-HBFSDRIKSA-N
MW338.45 g/mol
LogP2.47
Rot. Bonds6

About (1S,2S,4R)-2-ethyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide

(1S,2S,4R)-2-ethyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 154821685) has the molecular formula C20H26N4O and a molecular weight of 338.45 g/mol. Its IUPAC name is (1S,2S,4R)-2-ethyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1S,2S,4R)-2-ethyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID154821685
Molecular FormulaC20H26N4O
Molecular Weight338.45 g/mol
Exact Mass338.21
IUPAC Name(1S,2S,4R)-2-ethyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESCC[C@]1(C(=O)NCc2ccccc2Cn2cccn2)C[C@H]2CC[C@@H]1N2
InChIInChI=1S/C20H26N4O/c1-2-20(12-17-8-9-18(20)23-17)19(25)21-13-15-6-3-4-7-16(15)14-24-11-5-10-22-24/h3-7,10-11,17-18,23H,2,8-9,12-14H2,1H3,(H,21,25)/t17-,18+,20+/m1/s1
InChIKeyCJFDLPBTQAZDOO-HBFSDRIKSA-N
XLogP2.47
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R)-2-ethyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1S,2S,4R)-2-ethyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide (CID 154821685) is (1S,2S,4R)-2-ethyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1S,2S,4R)-2-ethyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1S,2S,4R)-2-ethyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide is CC[C@]1(C(=O)NCc2ccccc2Cn2cccn2)C[C@H]2CC[C@@H]1N2.
What is the InChIKey of (1S,2S,4R)-2-ethyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is CJFDLPBTQAZDOO-HBFSDRIKSA-N. The full InChI is InChI=1S/C20H26N4O/c1-2-20(12-17-8-9-18(20)23-17)19(25)21-13-15-6-3-4-7-16(15)14-24-11-5-10-22-24/h3-7,10-11,17-18,23H,2,8-9,12-14H2,1H3,(H,21,25)/t17-,18+,20+/m1/s1.
What are the key properties of (1S,2S,4R)-2-ethyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide?
(1S,2S,4R)-2-ethyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 338.45 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R)-2-ethyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 154821685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).