(4-pyrazolo[1,5-a]pyrimidin-7-yl-1,4-diazepan-1-yl)-[4-(trifluoromethyl)phenyl]methanone

C19H18F3N5O — CID 134797609

IUPAC(4-pyrazolo[1,5-a]pyrimidin-7-yl-1,4-diazepan-1-yl)-[4-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)cc1)N1CCCN(c2ccnc3ccnn23)CC1
InChIInChI=1S/C19H18F3N5O/c20-19(21,22)15-4-2-14(3-5-15)18(28)26-11-1-10-25(12-13-26)17-7-8-23-16-6-9-24-27(16)17/h2-9H,1,10-13H2
InChIKeySHYYASBOKHYQQN-UHFFFAOYSA-N
MW389.38 g/mol
LogP3.10
Rot. Bonds2

About (4-pyrazolo[1,5-a]pyrimidin-7-yl-1,4-diazepan-1-yl)-[4-(trifluoromethyl)phenyl]methanone

(4-pyrazolo[1,5-a]pyrimidin-7-yl-1,4-diazepan-1-yl)-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 134797609) has the molecular formula C19H18F3N5O and a molecular weight of 389.38 g/mol. Its IUPAC name is (4-pyrazolo[1,5-a]pyrimidin-7-yl-1,4-diazepan-1-yl)-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name(4-pyrazolo[1,5-a]pyrimidin-7-yl-1,4-diazepan-1-yl)-[4-(trifluoromethyl)phenyl]methanone
PubChem CID134797609
Molecular FormulaC19H18F3N5O
Molecular Weight389.38 g/mol
Exact Mass389.15
IUPAC Name(4-pyrazolo[1,5-a]pyrimidin-7-yl-1,4-diazepan-1-yl)-[4-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)cc1)N1CCCN(c2ccnc3ccnn23)CC1
InChIInChI=1S/C19H18F3N5O/c20-19(21,22)15-4-2-14(3-5-15)18(28)26-11-1-10-25(12-13-26)17-7-8-23-16-6-9-24-27(16)17/h2-9H,1,10-13H2
InChIKeySHYYASBOKHYQQN-UHFFFAOYSA-N
XLogP3.10
TPSA53.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.38
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4-pyrazolo[1,5-a]pyrimidin-7-yl-1,4-diazepan-1-yl)-[4-(trifluoromethyl)phenyl]methanone with MolForge

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Related Compounds

1,3-benzodioxol-5-yl-(4-pyrazolo[1,5-a]pyrimidin-7-ylpiperazin-1-yl)methanone
CID 134800634
[4-(trifluoromethyl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 27809741
(4-methylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methanone chloride
CID 53350752
(4-pyridin-2-ylpiperazin-1-yl)-[4-[4-(trifluoromethyl)phenyl]phenyl]methanone
CID 15950861
[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone
CID 22107997
cyclopentyl-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]methanone
CID 110797847
N-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]phenyl]acetamide
CID 46629897
[4-(4-bromobenzoyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 108534348
[4-(4-hydroxyphenyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 8779377
[4-(3-methylfuran-2-carbonyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 47024563
3,3-dimethyl-1-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]butan-1-one
CID 110798978
(4-ethylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 2422199

Frequently Asked Questions

What is the IUPAC name of (4-pyrazolo[1,5-a]pyrimidin-7-yl-1,4-diazepan-1-yl)-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of (4-pyrazolo[1,5-a]pyrimidin-7-yl-1,4-diazepan-1-yl)-[4-(trifluoromethyl)phenyl]methanone (CID 134797609) is (4-pyrazolo[1,5-a]pyrimidin-7-yl-1,4-diazepan-1-yl)-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for (4-pyrazolo[1,5-a]pyrimidin-7-yl-1,4-diazepan-1-yl)-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for (4-pyrazolo[1,5-a]pyrimidin-7-yl-1,4-diazepan-1-yl)-[4-(trifluoromethyl)phenyl]methanone is O=C(c1ccc(C(F)(F)F)cc1)N1CCCN(c2ccnc3ccnn23)CC1.
What is the InChIKey of (4-pyrazolo[1,5-a]pyrimidin-7-yl-1,4-diazepan-1-yl)-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is SHYYASBOKHYQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N5O/c20-19(21,22)15-4-2-14(3-5-15)18(28)26-11-1-10-25(12-13-26)17-7-8-23-16-6-9-24-27(16)17/h2-9H,1,10-13H2.
What are the key properties of (4-pyrazolo[1,5-a]pyrimidin-7-yl-1,4-diazepan-1-yl)-[4-(trifluoromethyl)phenyl]methanone?
(4-pyrazolo[1,5-a]pyrimidin-7-yl-1,4-diazepan-1-yl)-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 389.38 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pyrazolo[1,5-a]pyrimidin-7-yl-1,4-diazepan-1-yl)-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 134797609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).