2-[4-(4,4,4-trifluorobutylcarbamoylamino)pyrazol-1-yl]acetic acid

C10H13F3N4O3 — CID 115521189

IUPAC2-[4-(4,4,4-trifluorobutylcarbamoylamino)pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(NC(=O)NCCCC(F)(F)F)cn1
InChIInChI=1S/C10H13F3N4O3/c11-10(12,13)2-1-3-14-9(20)16-7-4-15-17(5-7)6-8(18)19/h4-5H,1-3,6H2,(H,18,19)(H2,14,16,20)
InChIKeyDZCBLGMYMKWZNN-UHFFFAOYSA-N
MW294.23 g/mol
LogP1.43
Rot. Bonds6

About 2-[4-(4,4,4-trifluorobutylcarbamoylamino)pyrazol-1-yl]acetic acid

2-[4-(4,4,4-trifluorobutylcarbamoylamino)pyrazol-1-yl]acetic acid (PubChem CID 115521189) has the molecular formula C10H13F3N4O3 and a molecular weight of 294.23 g/mol. Its IUPAC name is 2-[4-(4,4,4-trifluorobutylcarbamoylamino)pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4,4,4-trifluorobutylcarbamoylamino)pyrazol-1-yl]acetic acid
PubChem CID115521189
Molecular FormulaC10H13F3N4O3
Molecular Weight294.23 g/mol
Exact Mass294.09
IUPAC Name2-[4-(4,4,4-trifluorobutylcarbamoylamino)pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(NC(=O)NCCCC(F)(F)F)cn1
InChIInChI=1S/C10H13F3N4O3/c11-10(12,13)2-1-3-14-9(20)16-7-4-15-17(5-7)6-8(18)19/h4-5H,1-3,6H2,(H,18,19)(H2,14,16,20)
InChIKeyDZCBLGMYMKWZNN-UHFFFAOYSA-N
XLogP1.43
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.23
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(5-amino-5-oxopentyl)carbamoylamino]pyrazol-1-yl]acetic acid
CID 106238927
2-[4-(octylcarbamoylamino)pyrazol-1-yl]acetic acid
CID 115569282
2-[4-(2-phenylethylcarbamoylamino)pyrazol-1-yl]acetic acid
CID 61191990
2-[4-[(3-methyl-2-propan-2-ylbutyl)carbamoylamino]pyrazol-1-yl]acetic acid
CID 102907100
2-[4-[(2,2-difluoroacetyl)amino]pyrazol-1-yl]acetic acid
CID 103513201
2-[4-(2-thiophen-2-ylethylcarbamoylamino)pyrazol-1-yl]acetic acid
CID 61191363
2-[4-(propanoylamino)pyrazol-1-yl]acetic acid
CID 61018204
2-[4-[(2,6-dibromophenyl)carbamoylamino]pyrazol-1-yl]acetic acid
CID 107601737
2-[4-[(2,6-dichlorophenyl)carbamoylamino]pyrazol-1-yl]acetic acid
CID 65499226
2-[4-(thiolan-2-ylmethylcarbamoylamino)pyrazol-1-yl]acetic acid
CID 80586575
1-butyl-3-(1-ethylpyrazol-4-yl)urea
CID 47200322
2-[4-[(5-methyl-3-pyridinyl)carbamoylamino]pyrazol-1-yl]acetic acid
CID 107586035

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,4,4-trifluorobutylcarbamoylamino)pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-(4,4,4-trifluorobutylcarbamoylamino)pyrazol-1-yl]acetic acid (CID 115521189) is 2-[4-(4,4,4-trifluorobutylcarbamoylamino)pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(4,4,4-trifluorobutylcarbamoylamino)pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-(4,4,4-trifluorobutylcarbamoylamino)pyrazol-1-yl]acetic acid is O=C(O)Cn1cc(NC(=O)NCCCC(F)(F)F)cn1.
What is the InChIKey of 2-[4-(4,4,4-trifluorobutylcarbamoylamino)pyrazol-1-yl]acetic acid?
The InChIKey is DZCBLGMYMKWZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N4O3/c11-10(12,13)2-1-3-14-9(20)16-7-4-15-17(5-7)6-8(18)19/h4-5H,1-3,6H2,(H,18,19)(H2,14,16,20).
What are the key properties of 2-[4-(4,4,4-trifluorobutylcarbamoylamino)pyrazol-1-yl]acetic acid?
2-[4-(4,4,4-trifluorobutylcarbamoylamino)pyrazol-1-yl]acetic acid has a molecular weight of 294.23 g/mol, XLogP of 1.43, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,4,4-trifluorobutylcarbamoylamino)pyrazol-1-yl]acetic acid is sourced from PubChem (CID 115521189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).