[1-[[2-prop-1-en-2-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylcarbamic acid

C15H15F3N4O2 — CID 146194133

IUPAC[1-[[2-prop-1-en-2-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylcarbamic acid
SMILESC=C(C)c1nc(C(F)(F)F)ccc1Cn1cc(CNC(=O)O)cn1
InChIInChI=1S/C15H15F3N4O2/c1-9(2)13-11(3-4-12(21-13)15(16,17)18)8-22-7-10(6-20-22)5-19-14(23)24/h3-4,6-7,19H,1,5,8H2,2H3,(H,23,24)
InChIKeyAUAZINOXGVVTFB-UHFFFAOYSA-N
MW340.31 g/mol
LogP3.15
Rot. Bonds5

About [1-[[2-prop-1-en-2-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylcarbamic acid

[1-[[2-prop-1-en-2-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylcarbamic acid (PubChem CID 146194133) has the molecular formula C15H15F3N4O2 and a molecular weight of 340.31 g/mol. Its IUPAC name is [1-[[2-prop-1-en-2-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylcarbamic acid.

Molecular Properties

Compound Name[1-[[2-prop-1-en-2-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylcarbamic acid
PubChem CID146194133
Molecular FormulaC15H15F3N4O2
Molecular Weight340.31 g/mol
Exact Mass340.11
IUPAC Name[1-[[2-prop-1-en-2-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylcarbamic acid
SMILESC=C(C)c1nc(C(F)(F)F)ccc1Cn1cc(CNC(=O)O)cn1
InChIInChI=1S/C15H15F3N4O2/c1-9(2)13-11(3-4-12(21-13)15(16,17)18)8-22-7-10(6-20-22)5-19-14(23)24/h3-4,6-7,19H,1,5,8H2,2H3,(H,23,24)
InChIKeyAUAZINOXGVVTFB-UHFFFAOYSA-N
XLogP3.15
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [1-[[2-prop-1-en-2-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylcarbamic acid with MolForge

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Related Compounds

tert-butyl N-[[1-[[2-acetyl-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]carbamate
CID 146203555
[1-[[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methanamine
CID 146195107
[1-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methanamine
CID 146194144
(7S)-7-ethyl-4,8-dimethyl-2-[[1-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
CID 146203203
(7S)-4,8-dimethyl-2-[[1-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-7-propan-2-yl-5,7-dihydropteridin-6-one
CID 153444773
N-[(1-ethylpyrazol-4-yl)methyl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19519123
N-[(1-benzylpyrazol-4-yl)methyl]-2-(trifluoromethyl)benzamide
CID 86990835
N-[(1-benzylpyrazol-4-yl)methyl]-2-(4-methylphenyl)acetamide
CID 86990135
[4-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]phenyl]methylcarbamic acid
CID 129139581
(2S)-4-methyl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methylamino]pentanoic acid
CID 120510862
[2-(hydroxymethyl)-6-(trifluoromethyl)-4-pyridinyl]methylcarbamic acid
CID 122516804
(2S)-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methylamino]hexanoic acid
CID 120511636

Frequently Asked Questions

What is the IUPAC name of [1-[[2-prop-1-en-2-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylcarbamic acid?
The IUPAC name of [1-[[2-prop-1-en-2-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylcarbamic acid (CID 146194133) is [1-[[2-prop-1-en-2-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylcarbamic acid.
What is the SMILES notation for [1-[[2-prop-1-en-2-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylcarbamic acid?
The canonical SMILES for [1-[[2-prop-1-en-2-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylcarbamic acid is C=C(C)c1nc(C(F)(F)F)ccc1Cn1cc(CNC(=O)O)cn1.
What is the InChIKey of [1-[[2-prop-1-en-2-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylcarbamic acid?
The InChIKey is AUAZINOXGVVTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N4O2/c1-9(2)13-11(3-4-12(21-13)15(16,17)18)8-22-7-10(6-20-22)5-19-14(23)24/h3-4,6-7,19H,1,5,8H2,2H3,(H,23,24).
What are the key properties of [1-[[2-prop-1-en-2-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylcarbamic acid?
[1-[[2-prop-1-en-2-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylcarbamic acid has a molecular weight of 340.31 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[2-prop-1-en-2-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylcarbamic acid is sourced from PubChem (CID 146194133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).