1-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]urea

C14H15F3N4O2 — CID 75415076

IUPAC1-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]urea
SMILESCc1[nH]ncc1CNC(=O)Nc1cccc(OCC(F)(F)F)c1
InChIInChI=1S/C14H15F3N4O2/c1-9-10(7-19-21-9)6-18-13(22)20-11-3-2-4-12(5-11)23-8-14(15,16)17/h2-5,7H,6,8H2,1H3,(H,19,21)(H2,18,20,22)
InChIKeyYVOBJUBBXCTALB-UHFFFAOYSA-N
MW328.29 g/mol
LogP2.98
Rot. Bonds5

About 1-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]urea

1-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]urea (PubChem CID 75415076) has the molecular formula C14H15F3N4O2 and a molecular weight of 328.29 g/mol. Its IUPAC name is 1-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]urea
PubChem CID75415076
Molecular FormulaC14H15F3N4O2
Molecular Weight328.29 g/mol
Exact Mass328.11
IUPAC Name1-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]urea
SMILESCc1[nH]ncc1CNC(=O)Nc1cccc(OCC(F)(F)F)c1
InChIInChI=1S/C14H15F3N4O2/c1-9-10(7-19-21-9)6-18-13(22)20-11-3-2-4-12(5-11)23-8-14(15,16)17/h2-5,7H,6,8H2,1H3,(H,19,21)(H2,18,20,22)
InChIKeyYVOBJUBBXCTALB-UHFFFAOYSA-N
XLogP2.98
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.29
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-Methoxyphenyl)-3-[(1-methylpyrazol-4-yl)methyl]urea
CID 35285591
1-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea
CID 51115236
1-(2-methoxyphenyl)-3-(1H-pyrazol-4-ylmethyl)urea
CID 54893396
3-[3-(2,2-Difluoroethoxy)-4-methylphenyl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea
CID 56823699
1-(4-methoxyphenyl)-3-(1H-pyrazol-5-ylmethyl)urea
CID 47034421
1-[3-(difluoromethoxy)phenyl]-3-(2H-triazol-4-ylmethyl)urea
CID 72103920
N-[3-(2,4-difluorophenoxy)phenyl]pyrazole-1-carboxamide
CID 68717866
3-butan-2-yloxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline
CID 68721176
N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-3-(trifluoromethoxy)aniline
CID 68721540
3-pentan-3-yloxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline
CID 68721779
3-(2-methylbutoxy)-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline
CID 68722441
3-pentan-2-yloxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline
CID 68723102

Frequently Asked Questions

What is the IUPAC name of 1-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]urea?
The IUPAC name of 1-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]urea (CID 75415076) is 1-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]urea.
What is the SMILES notation for 1-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]urea?
The canonical SMILES for 1-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]urea is Cc1[nH]ncc1CNC(=O)Nc1cccc(OCC(F)(F)F)c1.
What is the InChIKey of 1-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]urea?
The InChIKey is YVOBJUBBXCTALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N4O2/c1-9-10(7-19-21-9)6-18-13(22)20-11-3-2-4-12(5-11)23-8-14(15,16)17/h2-5,7H,6,8H2,1H3,(H,19,21)(H2,18,20,22).
What are the key properties of 1-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]urea?
1-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]urea has a molecular weight of 328.29 g/mol, XLogP of 2.98, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]urea is sourced from PubChem (CID 75415076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).