[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-[1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazol-3-yl]methanone

C21H25F3N4O2 — CID 95750176

IUPAC[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-[1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazol-3-yl]methanone
SMILESO=C(c1ccn(COc2cccc(C(F)(F)F)c2)n1)N1CCCN(CC2CC2)CC1
InChIInChI=1S/C21H25F3N4O2/c22-21(23,24)17-3-1-4-18(13-17)30-15-28-10-7-19(25-28)20(29)27-9-2-8-26(11-12-27)14-16-5-6-16/h1,3-4,7,10,13,16H,2,5-6,8-9,11-12,14-15H2
InChIKeyMZKYSZKZRVJZDG-UHFFFAOYSA-N
MW422.45 g/mol
LogP3.50
Rot. Bonds6

About [4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-[1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazol-3-yl]methanone

[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-[1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazol-3-yl]methanone (PubChem CID 95750176) has the molecular formula C21H25F3N4O2 and a molecular weight of 422.45 g/mol. Its IUPAC name is [4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-[1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-[1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazol-3-yl]methanone
PubChem CID95750176
Molecular FormulaC21H25F3N4O2
Molecular Weight422.45 g/mol
Exact Mass422.19
IUPAC Name[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-[1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazol-3-yl]methanone
SMILESO=C(c1ccn(COc2cccc(C(F)(F)F)c2)n1)N1CCCN(CC2CC2)CC1
InChIInChI=1S/C21H25F3N4O2/c22-21(23,24)17-3-1-4-18(13-17)30-15-28-10-7-19(25-28)20(29)27-9-2-8-26(11-12-27)14-16-5-6-16/h1,3-4,7,10,13,16H,2,5-6,8-9,11-12,14-15H2
InChIKeyMZKYSZKZRVJZDG-UHFFFAOYSA-N
XLogP3.50
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-[1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazol-3-yl]methanone with MolForge

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Related Compounds

[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazol-3-yl]methanone
CID 35528555
[1-[(4-bromophenoxy)methyl]pyrazol-3-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19472574
[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-(1-ethylpyrazol-3-yl)methanone
CID 95750159
[1-[(3-chloro-4-fluorophenoxy)methyl]pyrazol-3-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19472598
[1-[(3-chlorophenoxy)methyl]pyrazol-3-yl]-pyrrolidin-1-ylmethanone
CID 4863104
N-(2-methylpropyl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide
CID 19265450
N-morpholin-4-yl-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide
CID 4867226
2-[3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-1-yl]acetic acid
CID 19500261
[1-[(3-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19472974
[1-[(4-fluorophenoxy)methyl]pyrazol-3-yl]-pyrrolidin-1-ylmethanone
CID 35326018
[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[1-(phenoxymethyl)pyrazol-3-yl]methanone
CID 19472780
N-(3-methoxypropyl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide
CID 19265646

Frequently Asked Questions

What is the IUPAC name of [4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-[1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazol-3-yl]methanone?
The IUPAC name of [4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-[1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazol-3-yl]methanone (CID 95750176) is [4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-[1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazol-3-yl]methanone.
What is the SMILES notation for [4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-[1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazol-3-yl]methanone?
The canonical SMILES for [4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-[1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazol-3-yl]methanone is O=C(c1ccn(COc2cccc(C(F)(F)F)c2)n1)N1CCCN(CC2CC2)CC1.
What is the InChIKey of [4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-[1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazol-3-yl]methanone?
The InChIKey is MZKYSZKZRVJZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4O2/c22-21(23,24)17-3-1-4-18(13-17)30-15-28-10-7-19(25-28)20(29)27-9-2-8-26(11-12-27)14-16-5-6-16/h1,3-4,7,10,13,16H,2,5-6,8-9,11-12,14-15H2.
What are the key properties of [4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-[1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazol-3-yl]methanone?
[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-[1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazol-3-yl]methanone has a molecular weight of 422.45 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-[1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazol-3-yl]methanone is sourced from PubChem (CID 95750176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).