1-(azepan-4-yl)-3-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]-1-methylurea

C14H22F3N5O — CID 128758056

IUPAC1-(azepan-4-yl)-3-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]-1-methylurea
SMILESCCn1ncc(NC(=O)N(C)C2CCCNCC2)c1C(F)(F)F
InChIInChI=1S/C14H22F3N5O/c1-3-22-12(14(15,16)17)11(9-19-22)20-13(23)21(2)10-5-4-7-18-8-6-10/h9-10,18H,3-8H2,1-2H3,(H,20,23)
InChIKeyHNCYNBBXGPATCC-UHFFFAOYSA-N
MW333.36 g/mol
LogP2.53
Rot. Bonds3

About 1-(azepan-4-yl)-3-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]-1-methylurea

1-(azepan-4-yl)-3-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]-1-methylurea (PubChem CID 128758056) has the molecular formula C14H22F3N5O and a molecular weight of 333.36 g/mol. Its IUPAC name is 1-(azepan-4-yl)-3-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]-1-methylurea.

Molecular Properties

Compound Name1-(azepan-4-yl)-3-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]-1-methylurea
PubChem CID128758056
Molecular FormulaC14H22F3N5O
Molecular Weight333.36 g/mol
Exact Mass333.18
IUPAC Name1-(azepan-4-yl)-3-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]-1-methylurea
SMILESCCn1ncc(NC(=O)N(C)C2CCCNCC2)c1C(F)(F)F
InChIInChI=1S/C14H22F3N5O/c1-3-22-12(14(15,16)17)11(9-19-22)20-13(23)21(2)10-5-4-7-18-8-6-10/h9-10,18H,3-8H2,1-2H3,(H,20,23)
InChIKeyHNCYNBBXGPATCC-UHFFFAOYSA-N
XLogP2.53
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-propan-2-yl-4-[3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxamide
CID 75448503
N-ethyl-4-[3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxamide
CID 118740652
3-[1-[(2S)-butan-2-yl]-5-methylpyrazol-4-yl]-1-ethyl-1-(2-methylprop-2-enyl)urea
CID 164631155
1-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]-3-[(4S)-spiro[4.5]decan-4-yl]urea
CID 164638754
(6S)-6-methyl-N-(1-propan-2-ylpyrazol-4-yl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
CID 164641194
1-cyclohexyl-3-{1-[3-(trifluoromethyl)-1H-pyrazol-1-yl]propan-2-yl}urea
CID 17026430
[1-(Difluoromethyl)-3-methylpyrazol-4-yl]urea
CID 166791939
[1-Methyl-3-(trifluoromethyl)pyrazol-4-yl]urea
CID 174498363
[1-Methyl-5-(trifluoromethyl)pyrazol-4-yl]urea
CID 174498374
5-[4-[[6-(ethylamino)-1-(trifluoromethyl)-2H-pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]-1-methylpiperidin-2-one
CID 177763188
1-cyclohexyl-3-[(2S)-1-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]urea
CID 25905872
1-cyclohexyl-3-[(2R)-1-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]urea
CID 25905873

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-4-yl)-3-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]-1-methylurea?
The IUPAC name of 1-(azepan-4-yl)-3-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]-1-methylurea (CID 128758056) is 1-(azepan-4-yl)-3-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]-1-methylurea.
What is the SMILES notation for 1-(azepan-4-yl)-3-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]-1-methylurea?
The canonical SMILES for 1-(azepan-4-yl)-3-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]-1-methylurea is CCn1ncc(NC(=O)N(C)C2CCCNCC2)c1C(F)(F)F.
What is the InChIKey of 1-(azepan-4-yl)-3-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]-1-methylurea?
The InChIKey is HNCYNBBXGPATCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3N5O/c1-3-22-12(14(15,16)17)11(9-19-22)20-13(23)21(2)10-5-4-7-18-8-6-10/h9-10,18H,3-8H2,1-2H3,(H,20,23).
What are the key properties of 1-(azepan-4-yl)-3-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]-1-methylurea?
1-(azepan-4-yl)-3-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]-1-methylurea has a molecular weight of 333.36 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-4-yl)-3-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]-1-methylurea is sourced from PubChem (CID 128758056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).