1-[(5-amino-1H-pyrazol-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea

C12H12F3N5O — CID 79530725

IUPAC1-[(5-amino-1H-pyrazol-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESNc1[nH]ncc1CNC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H12F3N5O/c13-12(14,15)8-1-3-9(4-2-8)19-11(21)17-5-7-6-18-20-10(7)16/h1-4,6H,5H2,(H3,16,18,20)(H2,17,19,21)
InChIKeyBCFZHNOOLSCGGT-UHFFFAOYSA-N
MW299.26 g/mol
LogP2.33
Rot. Bonds3

About 1-[(5-amino-1H-pyrazol-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea

1-[(5-amino-1H-pyrazol-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 79530725) has the molecular formula C12H12F3N5O and a molecular weight of 299.26 g/mol. Its IUPAC name is 1-[(5-amino-1H-pyrazol-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(5-amino-1H-pyrazol-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID79530725
Molecular FormulaC12H12F3N5O
Molecular Weight299.26 g/mol
Exact Mass299.10
IUPAC Name1-[(5-amino-1H-pyrazol-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESNc1[nH]ncc1CNC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H12F3N5O/c13-12(14,15)8-1-3-9(4-2-8)19-11(21)17-5-7-6-18-20-10(7)16/h1-4,6H,5H2,(H3,16,18,20)(H2,17,19,21)
InChIKeyBCFZHNOOLSCGGT-UHFFFAOYSA-N
XLogP2.33
TPSA95.83 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.26
LogP ≤ 52.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(5-amino-1H-pyrazol-4-yl)methyl]-3-(4-fluorophenyl)urea
CID 79531349
1-[(5-amino-1H-pyrazol-4-yl)methyl]-3-(4-methylphenyl)urea
CID 79529401
1-(pyridin-3-ylmethyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 4565553
1-(2-aminopropyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 63732530
1-[(5-amino-1H-pyrazol-4-yl)methyl]-3-(3-cyanophenyl)urea
CID 79529561
1-[(2-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 98000588
1-[4-(trifluoromethyl)phenyl]-3-[[6-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]-2-pyridinyl]methyl]urea
CID 122226336
N-[(5-amino-1H-pyrazol-4-yl)methyl]-2,2-dimethylpropanamide
CID 79529836
N-[(5-amino-1H-pyrazol-4-yl)methyl]-4-hydroxybenzamide
CID 79529688
1-(1H-indazol-6-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 108896278
N-[(5-amino-1H-pyrazol-4-yl)methyl]-4-chlorobenzamide
CID 79530127
1-(2,2,2-trifluoroethoxy)-3-[4-(trifluoromethyl)phenyl]urea
CID 115712424

Frequently Asked Questions

What is the IUPAC name of 1-[(5-amino-1H-pyrazol-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(5-amino-1H-pyrazol-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 79530725) is 1-[(5-amino-1H-pyrazol-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(5-amino-1H-pyrazol-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(5-amino-1H-pyrazol-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea is Nc1[nH]ncc1CNC(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[(5-amino-1H-pyrazol-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is BCFZHNOOLSCGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N5O/c13-12(14,15)8-1-3-9(4-2-8)19-11(21)17-5-7-6-18-20-10(7)16/h1-4,6H,5H2,(H3,16,18,20)(H2,17,19,21).
What are the key properties of 1-[(5-amino-1H-pyrazol-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[(5-amino-1H-pyrazol-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 299.26 g/mol, XLogP of 2.33, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-amino-1H-pyrazol-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 79530725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).