3-amino-N-[(1R,5S,6R,7R)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-4-phenyl-1H-pyrazole-5-carboxamide

C18H22N4O2 — CID 91769725

IUPAC3-amino-N-[(1R,5S,6R,7R)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-4-phenyl-1H-pyrazole-5-carboxamide
SMILESCC[C@@H]1[C@@H](NC(=O)c2[nH]nc(N)c2-c2ccccc2)[C@@H]2CCO[C@H]12
InChIInChI=1S/C18H22N4O2/c1-2-11-14(12-8-9-24-16(11)12)20-18(23)15-13(17(19)22-21-15)10-6-4-3-5-7-10/h3-7,11-12,14,16H,2,8-9H2,1H3,(H,20,23)(H3,19,21,22)/t11-,12+,14-,16-/m1/s1
InChIKeyGCHFWGRRFAOTDG-FAXLKDOZSA-N
MW326.40 g/mol
LogP2.20
Rot. Bonds4

About 3-amino-N-[(1R,5S,6R,7R)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-4-phenyl-1H-pyrazole-5-carboxamide

3-amino-N-[(1R,5S,6R,7R)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-4-phenyl-1H-pyrazole-5-carboxamide (PubChem CID 91769725) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 3-amino-N-[(1R,5S,6R,7R)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-4-phenyl-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-amino-N-[(1R,5S,6R,7R)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-4-phenyl-1H-pyrazole-5-carboxamide
PubChem CID91769725
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name3-amino-N-[(1R,5S,6R,7R)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-4-phenyl-1H-pyrazole-5-carboxamide
SMILESCC[C@@H]1[C@@H](NC(=O)c2[nH]nc(N)c2-c2ccccc2)[C@@H]2CCO[C@H]12
InChIInChI=1S/C18H22N4O2/c1-2-11-14(12-8-9-24-16(11)12)20-18(23)15-13(17(19)22-21-15)10-6-4-3-5-7-10/h3-7,11-12,14,16H,2,8-9H2,1H3,(H,20,23)(H3,19,21,22)/t11-,12+,14-,16-/m1/s1
InChIKeyGCHFWGRRFAOTDG-FAXLKDOZSA-N
XLogP2.20
TPSA93.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(1R,5S,6R,7R)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-4-phenyl-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-amino-N-[(1R,5S,6R,7R)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-4-phenyl-1H-pyrazole-5-carboxamide (CID 91769725) is 3-amino-N-[(1R,5S,6R,7R)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-4-phenyl-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-amino-N-[(1R,5S,6R,7R)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-4-phenyl-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-amino-N-[(1R,5S,6R,7R)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-4-phenyl-1H-pyrazole-5-carboxamide is CC[C@@H]1[C@@H](NC(=O)c2[nH]nc(N)c2-c2ccccc2)[C@@H]2CCO[C@H]12.
What is the InChIKey of 3-amino-N-[(1R,5S,6R,7R)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-4-phenyl-1H-pyrazole-5-carboxamide?
The InChIKey is GCHFWGRRFAOTDG-FAXLKDOZSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-2-11-14(12-8-9-24-16(11)12)20-18(23)15-13(17(19)22-21-15)10-6-4-3-5-7-10/h3-7,11-12,14,16H,2,8-9H2,1H3,(H,20,23)(H3,19,21,22)/t11-,12+,14-,16-/m1/s1.
What are the key properties of 3-amino-N-[(1R,5S,6R,7R)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-4-phenyl-1H-pyrazole-5-carboxamide?
3-amino-N-[(1R,5S,6R,7R)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-4-phenyl-1H-pyrazole-5-carboxamide has a molecular weight of 326.40 g/mol, XLogP of 2.20, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(1R,5S,6R,7R)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-4-phenyl-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 91769725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).