(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone

C21H23N5O2 — CID 154569768

IUPAC(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone
SMILESCn1nc2c(c1-c1ccccc1)CCN(C(=O)c1n[nH]c3c1COCC3)CC2
InChIInChI=1S/C21H23N5O2/c1-25-20(14-5-3-2-4-6-14)15-7-10-26(11-8-18(15)24-25)21(27)19-16-13-28-12-9-17(16)22-23-19/h2-6H,7-13H2,1H3,(H,22,23)
InChIKeyYVQPGSQWCZVZKX-UHFFFAOYSA-N
MW377.45 g/mol
LogP2.12
Rot. Bonds2

About (2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone

(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone (PubChem CID 154569768) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is (2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone.

Molecular Properties

Compound Name(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone
PubChem CID154569768
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Name(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone
SMILESCn1nc2c(c1-c1ccccc1)CCN(C(=O)c1n[nH]c3c1COCC3)CC2
InChIInChI=1S/C21H23N5O2/c1-25-20(14-5-3-2-4-6-14)15-7-10-26(11-8-18(15)24-25)21(27)19-16-13-28-12-9-17(16)22-23-19/h2-6H,7-13H2,1H3,(H,22,23)
InChIKeyYVQPGSQWCZVZKX-UHFFFAOYSA-N
XLogP2.12
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone with MolForge

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Related Compounds

1-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)ethanone
CID 154571143
(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)-(oxolan-3-yl)methanone
CID 146040428
spiro[indene-1,4'-piperidine]-1'-yl(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone
CID 119072765
(1-cyclopropylpyrrol-2-yl)-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone
CID 154567570
(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 154565918
(3-methyloxetan-3-yl)-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone
CID 154568245
6-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carbonyl)-1,2,4,5,7,8-hexahydropyrazolo[3,4-d]azepin-3-one
CID 91834946
1-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)-4-morpholin-4-ylbutan-1-one
CID 146044180
(6-amino-3-pyridinyl)-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone
CID 154565206
(5-chloro-2-pyridinyl)-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone
CID 154569882
1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 137456363
[2-(2-phenylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone
CID 170509843

Frequently Asked Questions

What is the IUPAC name of (2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone?
The IUPAC name of (2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone (CID 154569768) is (2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone.
What is the SMILES notation for (2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone?
The canonical SMILES for (2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone is Cn1nc2c(c1-c1ccccc1)CCN(C(=O)c1n[nH]c3c1COCC3)CC2.
What is the InChIKey of (2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone?
The InChIKey is YVQPGSQWCZVZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-25-20(14-5-3-2-4-6-14)15-7-10-26(11-8-18(15)24-25)21(27)19-16-13-28-12-9-17(16)22-23-19/h2-6H,7-13H2,1H3,(H,22,23).
What are the key properties of (2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone?
(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone has a molecular weight of 377.45 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone is sourced from PubChem (CID 154569768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).