N-[(1S)-2-amino-1-(3-bicyclo[3.1.1]heptanyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide

C15H22N4O2 — CID 176980859

IUPACN-[(1S)-2-amino-1-(3-bicyclo[3.1.1]heptanyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
SMILESCCn1nccc1C(=O)N[C@H](C(N)=O)C1CC2CC(C2)C1
InChIInChI=1S/C15H22N4O2/c1-2-19-12(3-4-17-19)15(21)18-13(14(16)20)11-7-9-5-10(6-9)8-11/h3-4,9-11,13H,2,5-8H2,1H3,(H2,16,20)(H,18,21)/t9?,10?,11?,13-/m0/s1
InChIKeyGSOQFHNSFRWKAS-MQBLUHLQSA-N
MW290.37 g/mol
LogP0.92
Rot. Bonds5

About N-[(1S)-2-amino-1-(3-bicyclo[3.1.1]heptanyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide

N-[(1S)-2-amino-1-(3-bicyclo[3.1.1]heptanyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide (PubChem CID 176980859) has the molecular formula C15H22N4O2 and a molecular weight of 290.37 g/mol. Its IUPAC name is N-[(1S)-2-amino-1-(3-bicyclo[3.1.1]heptanyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-amino-1-(3-bicyclo[3.1.1]heptanyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
PubChem CID176980859
Molecular FormulaC15H22N4O2
Molecular Weight290.37 g/mol
Exact Mass290.17
IUPAC NameN-[(1S)-2-amino-1-(3-bicyclo[3.1.1]heptanyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
SMILESCCn1nccc1C(=O)N[C@H](C(N)=O)C1CC2CC(C2)C1
InChIInChI=1S/C15H22N4O2/c1-2-19-12(3-4-17-19)15(21)18-13(14(16)20)11-7-9-5-10(6-9)8-11/h3-4,9-11,13H,2,5-8H2,1H3,(H2,16,20)(H,18,21)/t9?,10?,11?,13-/m0/s1
InChIKeyGSOQFHNSFRWKAS-MQBLUHLQSA-N
XLogP0.92
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-amino-1-(3-bicyclo[3.1.1]heptanyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide?
The IUPAC name of N-[(1S)-2-amino-1-(3-bicyclo[3.1.1]heptanyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide (CID 176980859) is N-[(1S)-2-amino-1-(3-bicyclo[3.1.1]heptanyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(1S)-2-amino-1-(3-bicyclo[3.1.1]heptanyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide?
The canonical SMILES for N-[(1S)-2-amino-1-(3-bicyclo[3.1.1]heptanyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide is CCn1nccc1C(=O)N[C@H](C(N)=O)C1CC2CC(C2)C1.
What is the InChIKey of N-[(1S)-2-amino-1-(3-bicyclo[3.1.1]heptanyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide?
The InChIKey is GSOQFHNSFRWKAS-MQBLUHLQSA-N. The full InChI is InChI=1S/C15H22N4O2/c1-2-19-12(3-4-17-19)15(21)18-13(14(16)20)11-7-9-5-10(6-9)8-11/h3-4,9-11,13H,2,5-8H2,1H3,(H2,16,20)(H,18,21)/t9?,10?,11?,13-/m0/s1.
What are the key properties of N-[(1S)-2-amino-1-(3-bicyclo[3.1.1]heptanyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide?
N-[(1S)-2-amino-1-(3-bicyclo[3.1.1]heptanyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide has a molecular weight of 290.37 g/mol, XLogP of 0.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-amino-1-(3-bicyclo[3.1.1]heptanyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 176980859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).