[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-(4-methyl-1,4-diazepan-1-yl)methanone

C18H23FN4O — CID 78804335

IUPAC[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1C(=O)N1CCCN(C)CC1
InChIInChI=1S/C18H23FN4O/c1-13-17(18(24)22-10-4-9-21(3)11-12-22)14(2)23(20-13)16-7-5-15(19)6-8-16/h5-8H,4,9-12H2,1-3H3
InChIKeyQDPUBVCPZUZKQX-UHFFFAOYSA-N
MW330.41 g/mol
LogP2.41
Rot. Bonds2

About [1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-(4-methyl-1,4-diazepan-1-yl)methanone

[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-(4-methyl-1,4-diazepan-1-yl)methanone (PubChem CID 78804335) has the molecular formula C18H23FN4O and a molecular weight of 330.41 g/mol. Its IUPAC name is [1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-(4-methyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
PubChem CID78804335
Molecular FormulaC18H23FN4O
Molecular Weight330.41 g/mol
Exact Mass330.19
IUPAC Name[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1C(=O)N1CCCN(C)CC1
InChIInChI=1S/C18H23FN4O/c1-13-17(18(24)22-10-4-9-21(3)11-12-22)14(2)23(20-13)16-7-5-15(19)6-8-16/h5-8H,4,9-12H2,1-3H3
InChIKeyQDPUBVCPZUZKQX-UHFFFAOYSA-N
XLogP2.41
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-(4-methyl-1,4-diazepan-1-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 55811317
[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-piperazin-1-ylmethanone
CID 119402164
[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 8899117
[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 56534050
[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 33050389
N-cyclohexyl-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]piperazine-1-carboxamide
CID 55568581
[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 111694964
(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78769460
[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 60593051
[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119491020
azepan-1-yl-(3,5-dimethyl-1-phenylpyrazol-4-yl)methanone
CID 9036569
[3-(1-aminoethyl)piperidin-1-yl]-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methanone
CID 119595022

Frequently Asked Questions

What is the IUPAC name of [1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of [1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-(4-methyl-1,4-diazepan-1-yl)methanone (CID 78804335) is [1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-(4-methyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for [1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-(4-methyl-1,4-diazepan-1-yl)methanone is Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)N1CCCN(C)CC1.
What is the InChIKey of [1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The InChIKey is QDPUBVCPZUZKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4O/c1-13-17(18(24)22-10-4-9-21(3)11-12-22)14(2)23(20-13)16-7-5-15(19)6-8-16/h5-8H,4,9-12H2,1-3H3.
What are the key properties of [1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-(4-methyl-1,4-diazepan-1-yl)methanone has a molecular weight of 330.41 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-(4-methyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 78804335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).