N-(2-chloro-6-methoxy-4-pyridinyl)-1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepine-5-carboxamide

C15H18ClN5O2 — CID 126831643

IUPACN-(2-chloro-6-methoxy-4-pyridinyl)-1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepine-5-carboxamide
SMILESCOc1cc(NC(=O)N2CCCc3c(cnn3C)C2)cc(Cl)n1
InChIInChI=1S/C15H18ClN5O2/c1-20-12-4-3-5-21(9-10(12)8-17-20)15(22)18-11-6-13(16)19-14(7-11)23-2/h6-8H,3-5,9H2,1-2H3,(H,18,19,22)
InChIKeyRTWAARHDEWBBNE-UHFFFAOYSA-N
MW335.80 g/mol
LogP2.46
Rot. Bonds2

About N-(2-chloro-6-methoxy-4-pyridinyl)-1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepine-5-carboxamide

N-(2-chloro-6-methoxy-4-pyridinyl)-1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepine-5-carboxamide (PubChem CID 126831643) has the molecular formula C15H18ClN5O2 and a molecular weight of 335.80 g/mol. Its IUPAC name is N-(2-chloro-6-methoxy-4-pyridinyl)-1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepine-5-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-6-methoxy-4-pyridinyl)-1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepine-5-carboxamide
PubChem CID126831643
Molecular FormulaC15H18ClN5O2
Molecular Weight335.80 g/mol
Exact Mass335.11
IUPAC NameN-(2-chloro-6-methoxy-4-pyridinyl)-1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepine-5-carboxamide
SMILESCOc1cc(NC(=O)N2CCCc3c(cnn3C)C2)cc(Cl)n1
InChIInChI=1S/C15H18ClN5O2/c1-20-12-4-3-5-21(9-10(12)8-17-20)15(22)18-11-6-13(16)19-14(7-11)23-2/h6-8H,3-5,9H2,1-2H3,(H,18,19,22)
InChIKeyRTWAARHDEWBBNE-UHFFFAOYSA-N
XLogP2.46
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.80
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-methoxy-4-pyridinyl)-1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepine-5-carboxamide?
The IUPAC name of N-(2-chloro-6-methoxy-4-pyridinyl)-1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepine-5-carboxamide (CID 126831643) is N-(2-chloro-6-methoxy-4-pyridinyl)-1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepine-5-carboxamide.
What is the SMILES notation for N-(2-chloro-6-methoxy-4-pyridinyl)-1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepine-5-carboxamide?
The canonical SMILES for N-(2-chloro-6-methoxy-4-pyridinyl)-1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepine-5-carboxamide is COc1cc(NC(=O)N2CCCc3c(cnn3C)C2)cc(Cl)n1.
What is the InChIKey of N-(2-chloro-6-methoxy-4-pyridinyl)-1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepine-5-carboxamide?
The InChIKey is RTWAARHDEWBBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN5O2/c1-20-12-4-3-5-21(9-10(12)8-17-20)15(22)18-11-6-13(16)19-14(7-11)23-2/h6-8H,3-5,9H2,1-2H3,(H,18,19,22).
What are the key properties of N-(2-chloro-6-methoxy-4-pyridinyl)-1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepine-5-carboxamide?
N-(2-chloro-6-methoxy-4-pyridinyl)-1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepine-5-carboxamide has a molecular weight of 335.80 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-6-methoxy-4-pyridinyl)-1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepine-5-carboxamide is sourced from PubChem (CID 126831643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).