1-cyclobutyl-N-[[(1S,2R,4S,5R,6S)-5,6-dihydroxy-2-bicyclo[2.2.1]heptanyl]methyl]-3-methylpyrazole-4-carboxamide

C17H25N3O3 — CID 166301157

IUPAC1-cyclobutyl-N-[[(1S,2R,4S,5R,6S)-5,6-dihydroxy-2-bicyclo[2.2.1]heptanyl]methyl]-3-methylpyrazole-4-carboxamide
SMILESCc1nn(C2CCC2)cc1C(=O)NC[C@@H]1C[C@H]2C[C@@H]1[C@H](O)[C@@H]2O
InChIInChI=1S/C17H25N3O3/c1-9-14(8-20(19-9)12-3-2-4-12)17(23)18-7-11-5-10-6-13(11)16(22)15(10)21/h8,10-13,15-16,21-22H,2-7H2,1H3,(H,18,23)/t10-,11-,13-,15+,16-/m0/s1
InChIKeyOMZRGZPTWYJVPX-LTDJIEQWSA-N
MW319.41 g/mol
LogP1.02
Rot. Bonds4

About 1-cyclobutyl-N-[[(1S,2R,4S,5R,6S)-5,6-dihydroxy-2-bicyclo[2.2.1]heptanyl]methyl]-3-methylpyrazole-4-carboxamide

1-cyclobutyl-N-[[(1S,2R,4S,5R,6S)-5,6-dihydroxy-2-bicyclo[2.2.1]heptanyl]methyl]-3-methylpyrazole-4-carboxamide (PubChem CID 166301157) has the molecular formula C17H25N3O3 and a molecular weight of 319.41 g/mol. Its IUPAC name is 1-cyclobutyl-N-[[(1S,2R,4S,5R,6S)-5,6-dihydroxy-2-bicyclo[2.2.1]heptanyl]methyl]-3-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-cyclobutyl-N-[[(1S,2R,4S,5R,6S)-5,6-dihydroxy-2-bicyclo[2.2.1]heptanyl]methyl]-3-methylpyrazole-4-carboxamide
PubChem CID166301157
Molecular FormulaC17H25N3O3
Molecular Weight319.41 g/mol
Exact Mass319.19
IUPAC Name1-cyclobutyl-N-[[(1S,2R,4S,5R,6S)-5,6-dihydroxy-2-bicyclo[2.2.1]heptanyl]methyl]-3-methylpyrazole-4-carboxamide
SMILESCc1nn(C2CCC2)cc1C(=O)NC[C@@H]1C[C@H]2C[C@@H]1[C@H](O)[C@@H]2O
InChIInChI=1S/C17H25N3O3/c1-9-14(8-20(19-9)12-3-2-4-12)17(23)18-7-11-5-10-6-13(11)16(22)15(10)21/h8,10-13,15-16,21-22H,2-7H2,1H3,(H,18,23)/t10-,11-,13-,15+,16-/m0/s1
InChIKeyOMZRGZPTWYJVPX-LTDJIEQWSA-N
XLogP1.02
TPSA87.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-cyclobutyl-N-[[(1S,2R,4S,5R,6S)-5,6-dihydroxy-2-bicyclo[2.2.1]heptanyl]methyl]-3-methylpyrazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-N-[[(1S,2R,4S,5R,6S)-5,6-dihydroxy-2-bicyclo[2.2.1]heptanyl]methyl]-3-methylpyrazole-4-carboxamide?
The IUPAC name of 1-cyclobutyl-N-[[(1S,2R,4S,5R,6S)-5,6-dihydroxy-2-bicyclo[2.2.1]heptanyl]methyl]-3-methylpyrazole-4-carboxamide (CID 166301157) is 1-cyclobutyl-N-[[(1S,2R,4S,5R,6S)-5,6-dihydroxy-2-bicyclo[2.2.1]heptanyl]methyl]-3-methylpyrazole-4-carboxamide.
What is the SMILES notation for 1-cyclobutyl-N-[[(1S,2R,4S,5R,6S)-5,6-dihydroxy-2-bicyclo[2.2.1]heptanyl]methyl]-3-methylpyrazole-4-carboxamide?
The canonical SMILES for 1-cyclobutyl-N-[[(1S,2R,4S,5R,6S)-5,6-dihydroxy-2-bicyclo[2.2.1]heptanyl]methyl]-3-methylpyrazole-4-carboxamide is Cc1nn(C2CCC2)cc1C(=O)NC[C@@H]1C[C@H]2C[C@@H]1[C@H](O)[C@@H]2O.
What is the InChIKey of 1-cyclobutyl-N-[[(1S,2R,4S,5R,6S)-5,6-dihydroxy-2-bicyclo[2.2.1]heptanyl]methyl]-3-methylpyrazole-4-carboxamide?
The InChIKey is OMZRGZPTWYJVPX-LTDJIEQWSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-9-14(8-20(19-9)12-3-2-4-12)17(23)18-7-11-5-10-6-13(11)16(22)15(10)21/h8,10-13,15-16,21-22H,2-7H2,1H3,(H,18,23)/t10-,11-,13-,15+,16-/m0/s1.
What are the key properties of 1-cyclobutyl-N-[[(1S,2R,4S,5R,6S)-5,6-dihydroxy-2-bicyclo[2.2.1]heptanyl]methyl]-3-methylpyrazole-4-carboxamide?
1-cyclobutyl-N-[[(1S,2R,4S,5R,6S)-5,6-dihydroxy-2-bicyclo[2.2.1]heptanyl]methyl]-3-methylpyrazole-4-carboxamide has a molecular weight of 319.41 g/mol, XLogP of 1.02, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-N-[[(1S,2R,4S,5R,6S)-5,6-dihydroxy-2-bicyclo[2.2.1]heptanyl]methyl]-3-methylpyrazole-4-carboxamide is sourced from PubChem (CID 166301157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).