(5-chloro-2-pyridinyl)-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone

C20H19ClN4O — CID 154569882

IUPAC(5-chloro-2-pyridinyl)-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone
SMILESCn1nc2c(c1-c1ccccc1)CCN(C(=O)c1ccc(Cl)cn1)CC2
InChIInChI=1S/C20H19ClN4O/c1-24-19(14-5-3-2-4-6-14)16-9-11-25(12-10-17(16)23-24)20(26)18-8-7-15(21)13-22-18/h2-8,13H,9-12H2,1H3
InChIKeyPTIZWJZGAQLHFU-UHFFFAOYSA-N
MW366.85 g/mol
LogP3.38
Rot. Bonds2

About (5-chloro-2-pyridinyl)-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone

(5-chloro-2-pyridinyl)-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone (PubChem CID 154569882) has the molecular formula C20H19ClN4O and a molecular weight of 366.85 g/mol. Its IUPAC name is (5-chloro-2-pyridinyl)-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone.

Molecular Properties

Compound Name(5-chloro-2-pyridinyl)-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone
PubChem CID154569882
Molecular FormulaC20H19ClN4O
Molecular Weight366.85 g/mol
Exact Mass366.12
IUPAC Name(5-chloro-2-pyridinyl)-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone
SMILESCn1nc2c(c1-c1ccccc1)CCN(C(=O)c1ccc(Cl)cn1)CC2
InChIInChI=1S/C20H19ClN4O/c1-24-19(14-5-3-2-4-6-14)16-9-11-25(12-10-17(16)23-24)20(26)18-8-7-15(21)13-22-18/h2-8,13H,9-12H2,1H3
InChIKeyPTIZWJZGAQLHFU-UHFFFAOYSA-N
XLogP3.38
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.85
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-pyridinyl)-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone?
The IUPAC name of (5-chloro-2-pyridinyl)-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone (CID 154569882) is (5-chloro-2-pyridinyl)-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone.
What is the SMILES notation for (5-chloro-2-pyridinyl)-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone?
The canonical SMILES for (5-chloro-2-pyridinyl)-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone is Cn1nc2c(c1-c1ccccc1)CCN(C(=O)c1ccc(Cl)cn1)CC2.
What is the InChIKey of (5-chloro-2-pyridinyl)-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone?
The InChIKey is PTIZWJZGAQLHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O/c1-24-19(14-5-3-2-4-6-14)16-9-11-25(12-10-17(16)23-24)20(26)18-8-7-15(21)13-22-18/h2-8,13H,9-12H2,1H3.
What are the key properties of (5-chloro-2-pyridinyl)-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone?
(5-chloro-2-pyridinyl)-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone has a molecular weight of 366.85 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-pyridinyl)-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone is sourced from PubChem (CID 154569882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).