(4-methyl-1,4-diazepan-1-yl)-[5-pyrrol-1-yl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone

C21H22F3N5O — CID 78851778

IUPAC(4-methyl-1,4-diazepan-1-yl)-[5-pyrrol-1-yl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone
SMILESCN1CCCN(C(=O)c2cnn(-c3cccc(C(F)(F)F)c3)c2-n2cccc2)CC1
InChIInChI=1S/C21H22F3N5O/c1-26-8-5-11-28(13-12-26)20(30)18-15-25-29(19(18)27-9-2-3-10-27)17-7-4-6-16(14-17)21(22,23)24/h2-4,6-7,9-10,14-15H,5,8,11-13H2,1H3
InChIKeyOXWPNEIGAWCJQE-UHFFFAOYSA-N
MW417.44 g/mol
LogP3.46
Rot. Bonds3

About (4-methyl-1,4-diazepan-1-yl)-[5-pyrrol-1-yl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone

(4-methyl-1,4-diazepan-1-yl)-[5-pyrrol-1-yl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone (PubChem CID 78851778) has the molecular formula C21H22F3N5O and a molecular weight of 417.44 g/mol. Its IUPAC name is (4-methyl-1,4-diazepan-1-yl)-[5-pyrrol-1-yl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone.

Molecular Properties

Compound Name(4-methyl-1,4-diazepan-1-yl)-[5-pyrrol-1-yl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone
PubChem CID78851778
Molecular FormulaC21H22F3N5O
Molecular Weight417.44 g/mol
Exact Mass417.18
IUPAC Name(4-methyl-1,4-diazepan-1-yl)-[5-pyrrol-1-yl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone
SMILESCN1CCCN(C(=O)c2cnn(-c3cccc(C(F)(F)F)c3)c2-n2cccc2)CC1
InChIInChI=1S/C21H22F3N5O/c1-26-8-5-11-28(13-12-26)20(30)18-15-25-29(19(18)27-9-2-3-10-27)17-7-4-6-16(14-17)21(22,23)24/h2-4,6-7,9-10,14-15H,5,8,11-13H2,1H3
InChIKeyOXWPNEIGAWCJQE-UHFFFAOYSA-N
XLogP3.46
TPSA46.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1-methyl-5-pyrrol-1-ylpyrazol-4-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
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[(2R)-2-methylmorpholin-4-yl]-[5-pyrrol-1-yl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone
CID 39699339
azocan-1-yl-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone
CID 30766832
[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78828140
[1-(4-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 20915103
azepan-1-yl-[1-(3-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone
CID 20936773
(2-hydroxyphenyl)-[4-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]piperazin-1-yl]methanone
CID 55645976
(4-benzyl-1,4-diazepan-1-yl)-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone
CID 30767567
[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone
CID 55656252
[1-(4-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]-piperidin-1-ylmethanone
CID 20915110
N-(cyclopropylmethyl)-5-pyrrol-1-yl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 37036339
[5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-(1,4-diazepan-1-yl)methanone
CID 119414315

Frequently Asked Questions

What is the IUPAC name of (4-methyl-1,4-diazepan-1-yl)-[5-pyrrol-1-yl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone?
The IUPAC name of (4-methyl-1,4-diazepan-1-yl)-[5-pyrrol-1-yl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone (CID 78851778) is (4-methyl-1,4-diazepan-1-yl)-[5-pyrrol-1-yl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone.
What is the SMILES notation for (4-methyl-1,4-diazepan-1-yl)-[5-pyrrol-1-yl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone?
The canonical SMILES for (4-methyl-1,4-diazepan-1-yl)-[5-pyrrol-1-yl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone is CN1CCCN(C(=O)c2cnn(-c3cccc(C(F)(F)F)c3)c2-n2cccc2)CC1.
What is the InChIKey of (4-methyl-1,4-diazepan-1-yl)-[5-pyrrol-1-yl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone?
The InChIKey is OXWPNEIGAWCJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O/c1-26-8-5-11-28(13-12-26)20(30)18-15-25-29(19(18)27-9-2-3-10-27)17-7-4-6-16(14-17)21(22,23)24/h2-4,6-7,9-10,14-15H,5,8,11-13H2,1H3.
What are the key properties of (4-methyl-1,4-diazepan-1-yl)-[5-pyrrol-1-yl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone?
(4-methyl-1,4-diazepan-1-yl)-[5-pyrrol-1-yl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone has a molecular weight of 417.44 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-1,4-diazepan-1-yl)-[5-pyrrol-1-yl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone is sourced from PubChem (CID 78851778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).