(1,5-dimethylpyrazol-4-yl)-[4-[4-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone;formic acid

C18H22F3N5O3 — CID 154919125

IUPAC(1,5-dimethylpyrazol-4-yl)-[4-[4-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone;formic acid
SMILESCc1c(C(=O)N2CCCN(c3cc(C(F)(F)F)ccn3)CC2)cnn1C.O=CO
InChIInChI=1S/C17H20F3N5O.CH2O2/c1-12-14(11-22-23(12)2)16(26)25-7-3-6-24(8-9-25)15-10-13(4-5-21-15)17(18,19)20;2-1-3/h4-5,10-11H,3,6-9H2,1-2H3;1H,(H,2,3)
InChIKeyUPCOGLRMFDFMGZ-UHFFFAOYSA-N
MW413.40 g/mol
LogP2.20
Rot. Bonds2

About (1,5-dimethylpyrazol-4-yl)-[4-[4-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone;formic acid

(1,5-dimethylpyrazol-4-yl)-[4-[4-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone;formic acid (PubChem CID 154919125) has the molecular formula C18H22F3N5O3 and a molecular weight of 413.40 g/mol. Its IUPAC name is (1,5-dimethylpyrazol-4-yl)-[4-[4-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone;formic acid.

Molecular Properties

Compound Name(1,5-dimethylpyrazol-4-yl)-[4-[4-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone;formic acid
PubChem CID154919125
Molecular FormulaC18H22F3N5O3
Molecular Weight413.40 g/mol
Exact Mass413.17
IUPAC Name(1,5-dimethylpyrazol-4-yl)-[4-[4-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone;formic acid
SMILESCc1c(C(=O)N2CCCN(c3cc(C(F)(F)F)ccn3)CC2)cnn1C.O=CO
InChIInChI=1S/C17H20F3N5O.CH2O2/c1-12-14(11-22-23(12)2)16(26)25-7-3-6-24(8-9-25)15-10-13(4-5-21-15)17(18,19)20;2-1-3/h4-5,10-11H,3,6-9H2,1-2H3;1H,(H,2,3)
InChIKeyUPCOGLRMFDFMGZ-UHFFFAOYSA-N
XLogP2.20
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(3-methylphenyl)-[4-[4-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 133335211
2-oxo-N-propan-2-yl-2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 133358979
(5-methyl-1,2-thiazol-3-yl)-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 154857579
[4-(1,5-dimethylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]-(3-methylphenyl)methanone
CID 36637274
(1,5-dimethylpyrazol-4-yl)-(4-phenylpiperazin-1-yl)methanone
CID 51309247
(2-hydroxyphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 33148672
anthracen-9-yl-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 10410706
cyclopentyl-[4-(1,5-dimethylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]methanone
CID 135112462
(3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 47080233
azocan-1-yl-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone
CID 30766832
(3,4-dimethylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 2815605
3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclohexan-1-one
CID 143492784

Frequently Asked Questions

What is the IUPAC name of (1,5-dimethylpyrazol-4-yl)-[4-[4-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone;formic acid?
The IUPAC name of (1,5-dimethylpyrazol-4-yl)-[4-[4-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone;formic acid (CID 154919125) is (1,5-dimethylpyrazol-4-yl)-[4-[4-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone;formic acid.
What is the SMILES notation for (1,5-dimethylpyrazol-4-yl)-[4-[4-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone;formic acid?
The canonical SMILES for (1,5-dimethylpyrazol-4-yl)-[4-[4-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone;formic acid is Cc1c(C(=O)N2CCCN(c3cc(C(F)(F)F)ccn3)CC2)cnn1C.O=CO.
What is the InChIKey of (1,5-dimethylpyrazol-4-yl)-[4-[4-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone;formic acid?
The InChIKey is UPCOGLRMFDFMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N5O.CH2O2/c1-12-14(11-22-23(12)2)16(26)25-7-3-6-24(8-9-25)15-10-13(4-5-21-15)17(18,19)20;2-1-3/h4-5,10-11H,3,6-9H2,1-2H3;1H,(H,2,3).
What are the key properties of (1,5-dimethylpyrazol-4-yl)-[4-[4-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone;formic acid?
(1,5-dimethylpyrazol-4-yl)-[4-[4-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone;formic acid has a molecular weight of 413.40 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,5-dimethylpyrazol-4-yl)-[4-[4-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone;formic acid is sourced from PubChem (CID 154919125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).