methyl 5-cyano-6-(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-2-methylpyridine-3-carboxylate

C19H21N5O2 — CID 146038679

IUPACmethyl 5-cyano-6-(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-2-methylpyridine-3-carboxylate
SMILESCOC(=O)c1cc(C#N)c(N2CCc3[nH]nc(C4CC4)c3CC2)nc1C
InChIInChI=1S/C19H21N5O2/c1-11-15(19(25)26-2)9-13(10-20)18(21-11)24-7-5-14-16(6-8-24)22-23-17(14)12-3-4-12/h9,12H,3-8H2,1-2H3,(H,22,23)
InChIKeyWDPMKPLROFQHSU-UHFFFAOYSA-N
MW351.41 g/mol
LogP2.25
Rot. Bonds3

About methyl 5-cyano-6-(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-2-methylpyridine-3-carboxylate

methyl 5-cyano-6-(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-2-methylpyridine-3-carboxylate (PubChem CID 146038679) has the molecular formula C19H21N5O2 and a molecular weight of 351.41 g/mol. Its IUPAC name is methyl 5-cyano-6-(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-2-methylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-cyano-6-(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-2-methylpyridine-3-carboxylate
PubChem CID146038679
Molecular FormulaC19H21N5O2
Molecular Weight351.41 g/mol
Exact Mass351.17
IUPAC Namemethyl 5-cyano-6-(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-2-methylpyridine-3-carboxylate
SMILESCOC(=O)c1cc(C#N)c(N2CCc3[nH]nc(C4CC4)c3CC2)nc1C
InChIInChI=1S/C19H21N5O2/c1-11-15(19(25)26-2)9-13(10-20)18(21-11)24-7-5-14-16(6-8-24)22-23-17(14)12-3-4-12/h9,12H,3-8H2,1-2H3,(H,22,23)
InChIKeyWDPMKPLROFQHSU-UHFFFAOYSA-N
XLogP2.25
TPSA94.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 5-cyano-6-(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-2-methylpyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-cyano-6-(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-2-methylpyridine-3-carboxylate?
The IUPAC name of methyl 5-cyano-6-(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-2-methylpyridine-3-carboxylate (CID 146038679) is methyl 5-cyano-6-(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-2-methylpyridine-3-carboxylate.
What is the SMILES notation for methyl 5-cyano-6-(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-2-methylpyridine-3-carboxylate?
The canonical SMILES for methyl 5-cyano-6-(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-2-methylpyridine-3-carboxylate is COC(=O)c1cc(C#N)c(N2CCc3[nH]nc(C4CC4)c3CC2)nc1C.
What is the InChIKey of methyl 5-cyano-6-(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-2-methylpyridine-3-carboxylate?
The InChIKey is WDPMKPLROFQHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2/c1-11-15(19(25)26-2)9-13(10-20)18(21-11)24-7-5-14-16(6-8-24)22-23-17(14)12-3-4-12/h9,12H,3-8H2,1-2H3,(H,22,23).
What are the key properties of methyl 5-cyano-6-(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-2-methylpyridine-3-carboxylate?
methyl 5-cyano-6-(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-2-methylpyridine-3-carboxylate has a molecular weight of 351.41 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyano-6-(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-2-methylpyridine-3-carboxylate is sourced from PubChem (CID 146038679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).