methyl (6S)-5-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate

C18H23N5O3 — CID 95210195

IUPACmethyl (6S)-5-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate
SMILESCOC(=O)[C@@H]1Cc2nc[nH]c2CN1C(=O)c1cn[nH]c1C1CCCCC1
InChIInChI=1S/C18H23N5O3/c1-26-18(25)15-7-13-14(20-10-19-13)9-23(15)17(24)12-8-21-22-16(12)11-5-3-2-4-6-11/h8,10-11,15H,2-7,9H2,1H3,(H,19,20)(H,21,22)/t15-/m0/s1
InChIKeyLVEDJMBLRLLPFE-HNNXBMFYSA-N
MW357.41 g/mol
LogP1.92
Rot. Bonds3

About methyl (6S)-5-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate

methyl (6S)-5-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate (PubChem CID 95210195) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is methyl (6S)-5-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-5-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate
PubChem CID95210195
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC Namemethyl (6S)-5-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate
SMILESCOC(=O)[C@@H]1Cc2nc[nH]c2CN1C(=O)c1cn[nH]c1C1CCCCC1
InChIInChI=1S/C18H23N5O3/c1-26-18(25)15-7-13-14(20-10-19-13)9-23(15)17(24)12-8-21-22-16(12)11-5-3-2-4-6-11/h8,10-11,15H,2-7,9H2,1H3,(H,19,20)(H,21,22)/t15-/m0/s1
InChIKeyLVEDJMBLRLLPFE-HNNXBMFYSA-N
XLogP1.92
TPSA103.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (6S)-5-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate?
The IUPAC name of methyl (6S)-5-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate (CID 95210195) is methyl (6S)-5-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate.
What is the SMILES notation for methyl (6S)-5-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate?
The canonical SMILES for methyl (6S)-5-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate is COC(=O)[C@@H]1Cc2nc[nH]c2CN1C(=O)c1cn[nH]c1C1CCCCC1.
What is the InChIKey of methyl (6S)-5-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate?
The InChIKey is LVEDJMBLRLLPFE-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H23N5O3/c1-26-18(25)15-7-13-14(20-10-19-13)9-23(15)17(24)12-8-21-22-16(12)11-5-3-2-4-6-11/h8,10-11,15H,2-7,9H2,1H3,(H,19,20)(H,21,22)/t15-/m0/s1.
What are the key properties of methyl (6S)-5-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate?
methyl (6S)-5-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate has a molecular weight of 357.41 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-5-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate is sourced from PubChem (CID 95210195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).