[3-(trifluoromethyl)phenyl] 3-amino-1-propan-2-ylpyrazole-5-carboxylate

C14H14F3N3O2 — CID 117218522

IUPAC[3-(trifluoromethyl)phenyl] 3-amino-1-propan-2-ylpyrazole-5-carboxylate
SMILESCC(C)n1nc(N)cc1C(=O)Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H14F3N3O2/c1-8(2)20-11(7-12(18)19-20)13(21)22-10-5-3-4-9(6-10)14(15,16)17/h3-8H,1-2H3,(H2,18,19)
InChIKeyZMDHHCBKCNEHLS-UHFFFAOYSA-N
MW313.28 g/mol
LogP3.28
Rot. Bonds3

About [3-(trifluoromethyl)phenyl] 3-amino-1-propan-2-ylpyrazole-5-carboxylate

[3-(trifluoromethyl)phenyl] 3-amino-1-propan-2-ylpyrazole-5-carboxylate (PubChem CID 117218522) has the molecular formula C14H14F3N3O2 and a molecular weight of 313.28 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl] 3-amino-1-propan-2-ylpyrazole-5-carboxylate.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl] 3-amino-1-propan-2-ylpyrazole-5-carboxylate
PubChem CID117218522
Molecular FormulaC14H14F3N3O2
Molecular Weight313.28 g/mol
Exact Mass313.10
IUPAC Name[3-(trifluoromethyl)phenyl] 3-amino-1-propan-2-ylpyrazole-5-carboxylate
SMILESCC(C)n1nc(N)cc1C(=O)Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H14F3N3O2/c1-8(2)20-11(7-12(18)19-20)13(21)22-10-5-3-4-9(6-10)14(15,16)17/h3-8H,1-2H3,(H2,18,19)
InChIKeyZMDHHCBKCNEHLS-UHFFFAOYSA-N
XLogP3.28
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(trifluoromethyl)phenyl] 3-amino-1-methylpyrazole-5-carboxylate
CID 117218388
[3-(trifluoromethyl)phenyl] 3,5-diaminobenzoate
CID 178075073
[3-(trifluoromethyl)phenyl] 5-amino-1-ethylpyrazole-4-carboxylate
CID 117213829
[3-(trifluoromethyl)phenyl] carbamate
CID 56614861
[3-(trifluoromethyl)phenyl] N,N-diethylcarbamate
CID 102099488
2-[3-(trifluoromethyl)phenoxy]propanamide
CID 57207149
tert-butyl 2-[3-(trifluoromethyl)phenoxy]propanoate
CID 66339372
(3R)-3-[3-(trifluoromethyl)phenoxy]butan-2-one
CID 6934258
2-[3-(trifluoromethyl)phenoxy]pentan-3-one
CID 64868237
[3-(trifluoromethyl)phenyl] 6-bromopyridine-2-carboxylate
CID 91350693
1-methyl-5-[3-(trifluoromethyl)phenoxy]carbonylpyrazole-4-carboxylic acid
CID 117218974
(3-hydroxyphenyl) 5-amino-1-propan-2-ylpyrazole-3-carboxylate
CID 117215470

Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)phenyl] 3-amino-1-propan-2-ylpyrazole-5-carboxylate?
The IUPAC name of [3-(trifluoromethyl)phenyl] 3-amino-1-propan-2-ylpyrazole-5-carboxylate (CID 117218522) is [3-(trifluoromethyl)phenyl] 3-amino-1-propan-2-ylpyrazole-5-carboxylate.
What is the SMILES notation for [3-(trifluoromethyl)phenyl] 3-amino-1-propan-2-ylpyrazole-5-carboxylate?
The canonical SMILES for [3-(trifluoromethyl)phenyl] 3-amino-1-propan-2-ylpyrazole-5-carboxylate is CC(C)n1nc(N)cc1C(=O)Oc1cccc(C(F)(F)F)c1.
What is the InChIKey of [3-(trifluoromethyl)phenyl] 3-amino-1-propan-2-ylpyrazole-5-carboxylate?
The InChIKey is ZMDHHCBKCNEHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O2/c1-8(2)20-11(7-12(18)19-20)13(21)22-10-5-3-4-9(6-10)14(15,16)17/h3-8H,1-2H3,(H2,18,19).
What are the key properties of [3-(trifluoromethyl)phenyl] 3-amino-1-propan-2-ylpyrazole-5-carboxylate?
[3-(trifluoromethyl)phenyl] 3-amino-1-propan-2-ylpyrazole-5-carboxylate has a molecular weight of 313.28 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)phenyl] 3-amino-1-propan-2-ylpyrazole-5-carboxylate is sourced from PubChem (CID 117218522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).