(5-methyl-1-phenylpyrazol-3-yl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone

C22H22F3N5O — CID 55757117

IUPAC(5-methyl-1-phenylpyrazol-3-yl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
SMILESCc1cc(C(=O)N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)nn1-c1ccccc1
InChIInChI=1S/C22H22F3N5O/c1-16-14-19(27-30(16)18-6-3-2-4-7-18)21(31)29-11-5-10-28(12-13-29)20-9-8-17(15-26-20)22(23,24)25/h2-4,6-9,14-15H,5,10-13H2,1H3
InChIKeyHHZLSUWIFHKSEC-UHFFFAOYSA-N
MW429.45 g/mol
LogP3.95
Rot. Bonds3

About (5-methyl-1-phenylpyrazol-3-yl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone

(5-methyl-1-phenylpyrazol-3-yl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone (PubChem CID 55757117) has the molecular formula C22H22F3N5O and a molecular weight of 429.45 g/mol. Its IUPAC name is (5-methyl-1-phenylpyrazol-3-yl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(5-methyl-1-phenylpyrazol-3-yl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
PubChem CID55757117
Molecular FormulaC22H22F3N5O
Molecular Weight429.45 g/mol
Exact Mass429.18
IUPAC Name(5-methyl-1-phenylpyrazol-3-yl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
SMILESCc1cc(C(=O)N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)nn1-c1ccccc1
InChIInChI=1S/C22H22F3N5O/c1-16-14-19(27-30(16)18-6-3-2-4-7-18)21(31)29-11-5-10-28(12-13-29)20-9-8-17(15-26-20)22(23,24)25/h2-4,6-9,14-15H,5,10-13H2,1H3
InChIKeyHHZLSUWIFHKSEC-UHFFFAOYSA-N
XLogP3.95
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-1-phenylpyrazol-3-yl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (5-methyl-1-phenylpyrazol-3-yl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone (CID 55757117) is (5-methyl-1-phenylpyrazol-3-yl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (5-methyl-1-phenylpyrazol-3-yl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (5-methyl-1-phenylpyrazol-3-yl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone is Cc1cc(C(=O)N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)nn1-c1ccccc1.
What is the InChIKey of (5-methyl-1-phenylpyrazol-3-yl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is HHZLSUWIFHKSEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O/c1-16-14-19(27-30(16)18-6-3-2-4-7-18)21(31)29-11-5-10-28(12-13-29)20-9-8-17(15-26-20)22(23,24)25/h2-4,6-9,14-15H,5,10-13H2,1H3.
What are the key properties of (5-methyl-1-phenylpyrazol-3-yl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone?
(5-methyl-1-phenylpyrazol-3-yl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 429.45 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-1-phenylpyrazol-3-yl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 55757117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).