(1-ethyl-3-propan-2-ylpyrazol-5-yl)-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone

C22H27N5O — CID 146039006

IUPAC(1-ethyl-3-propan-2-ylpyrazol-5-yl)-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone
SMILESCCn1nc(C(C)C)cc1C(=O)N1CCc2[nH]nc(-c3ccccc3)c2CC1
InChIInChI=1S/C22H27N5O/c1-4-27-20(14-19(25-27)15(2)3)22(28)26-12-10-17-18(11-13-26)23-24-21(17)16-8-6-5-7-9-16/h5-9,14-15H,4,10-13H2,1-3H3,(H,23,24)
InChIKeyWAUPOQNSGJISHK-UHFFFAOYSA-N
MW377.49 g/mol
LogP3.66
Rot. Bonds4

About (1-ethyl-3-propan-2-ylpyrazol-5-yl)-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone

(1-ethyl-3-propan-2-ylpyrazol-5-yl)-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone (PubChem CID 146039006) has the molecular formula C22H27N5O and a molecular weight of 377.49 g/mol. Its IUPAC name is (1-ethyl-3-propan-2-ylpyrazol-5-yl)-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone.

Molecular Properties

Compound Name(1-ethyl-3-propan-2-ylpyrazol-5-yl)-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone
PubChem CID146039006
Molecular FormulaC22H27N5O
Molecular Weight377.49 g/mol
Exact Mass377.22
IUPAC Name(1-ethyl-3-propan-2-ylpyrazol-5-yl)-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone
SMILESCCn1nc(C(C)C)cc1C(=O)N1CCc2[nH]nc(-c3ccccc3)c2CC1
InChIInChI=1S/C22H27N5O/c1-4-27-20(14-19(25-27)15(2)3)22(28)26-12-10-17-18(11-13-26)23-24-21(17)16-8-6-5-7-9-16/h5-9,14-15H,4,10-13H2,1-3H3,(H,23,24)
InChIKeyWAUPOQNSGJISHK-UHFFFAOYSA-N
XLogP3.66
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1-ethyl-3-propan-2-ylpyrazol-5-yl)-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone with MolForge

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Launch Full Analysis

Related Compounds

[1-ethyl-3-(2-methylpropyl)pyrazol-5-yl]-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)methanone
CID 56739225
3-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carbonyl)-6-propan-2-yl-1H-pyridin-2-one
CID 154564346
(5-methyl-1,2-oxazol-3-yl)-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone
CID 146044778
N-[2-oxo-2-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)ethyl]acetamide
CID 146045829
(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-[2-(2H-tetrazol-5-yl)phenyl]methanone
CID 154569622
(1-ethyl-3-propan-2-ylpyrazol-5-yl)-(4-hydroxy-4-phenylpiperidin-1-yl)methanone
CID 70734009
2-methyl-6-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carbonyl)pyran-4-one
CID 155918475
(2R)-2-cyclohexyl-2-hydroxy-1-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)ethanone
CID 154569708
(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 146045833
(3,5-difluoro-2-pyridinyl)-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone
CID 146044540
(5-fluoro-2-methoxyphenyl)-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone
CID 146042269
[2-[(1S)-1-amino-2-methylpropyl]-1,3-thiazol-4-yl]-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone
CID 154571861

Frequently Asked Questions

What is the IUPAC name of (1-ethyl-3-propan-2-ylpyrazol-5-yl)-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone?
The IUPAC name of (1-ethyl-3-propan-2-ylpyrazol-5-yl)-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone (CID 146039006) is (1-ethyl-3-propan-2-ylpyrazol-5-yl)-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone.
What is the SMILES notation for (1-ethyl-3-propan-2-ylpyrazol-5-yl)-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone?
The canonical SMILES for (1-ethyl-3-propan-2-ylpyrazol-5-yl)-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone is CCn1nc(C(C)C)cc1C(=O)N1CCc2[nH]nc(-c3ccccc3)c2CC1.
What is the InChIKey of (1-ethyl-3-propan-2-ylpyrazol-5-yl)-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone?
The InChIKey is WAUPOQNSGJISHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O/c1-4-27-20(14-19(25-27)15(2)3)22(28)26-12-10-17-18(11-13-26)23-24-21(17)16-8-6-5-7-9-16/h5-9,14-15H,4,10-13H2,1-3H3,(H,23,24).
What are the key properties of (1-ethyl-3-propan-2-ylpyrazol-5-yl)-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone?
(1-ethyl-3-propan-2-ylpyrazol-5-yl)-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone has a molecular weight of 377.49 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-3-propan-2-ylpyrazol-5-yl)-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone is sourced from PubChem (CID 146039006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).