methyl 1-methyl-5-[[(2S)-3,3,3-trifluoro-2-hydroxypropyl]carbamoylamino]pyrazole-3-carboxylate

C10H13F3N4O4 — CID 164630534

IUPACmethyl 1-methyl-5-[[(2S)-3,3,3-trifluoro-2-hydroxypropyl]carbamoylamino]pyrazole-3-carboxylate
SMILESCOC(=O)c1cc(NC(=O)NC[C@H](O)C(F)(F)F)n(C)n1
InChIInChI=1S/C10H13F3N4O4/c1-17-7(3-5(16-17)8(19)21-2)15-9(20)14-4-6(18)10(11,12)13/h3,6,18H,4H2,1-2H3,(H2,14,15,20)/t6-/m0/s1
InChIKeyDISGDDHHBJTYJM-LURJTMIESA-N
MW310.23 g/mol
LogP0.25
Rot. Bonds4

About methyl 1-methyl-5-[[(2S)-3,3,3-trifluoro-2-hydroxypropyl]carbamoylamino]pyrazole-3-carboxylate

methyl 1-methyl-5-[[(2S)-3,3,3-trifluoro-2-hydroxypropyl]carbamoylamino]pyrazole-3-carboxylate (PubChem CID 164630534) has the molecular formula C10H13F3N4O4 and a molecular weight of 310.23 g/mol. Its IUPAC name is methyl 1-methyl-5-[[(2S)-3,3,3-trifluoro-2-hydroxypropyl]carbamoylamino]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-5-[[(2S)-3,3,3-trifluoro-2-hydroxypropyl]carbamoylamino]pyrazole-3-carboxylate
PubChem CID164630534
Molecular FormulaC10H13F3N4O4
Molecular Weight310.23 g/mol
Exact Mass310.09
IUPAC Namemethyl 1-methyl-5-[[(2S)-3,3,3-trifluoro-2-hydroxypropyl]carbamoylamino]pyrazole-3-carboxylate
SMILESCOC(=O)c1cc(NC(=O)NC[C@H](O)C(F)(F)F)n(C)n1
InChIInChI=1S/C10H13F3N4O4/c1-17-7(3-5(16-17)8(19)21-2)15-9(20)14-4-6(18)10(11,12)13/h3,6,18H,4H2,1-2H3,(H2,14,15,20)/t6-/m0/s1
InChIKeyDISGDDHHBJTYJM-LURJTMIESA-N
XLogP0.25
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.23
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 2964195
1H-Pyrazole-5-carboxylic acid,3'-(carbonyldiimino)bis-[1-methyl-, bis methyl ester
CID 45028386
rac-ethyl (5R,7R)-5-methyl-7-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 974428
Ethyl 5-amino-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate
CID 59001562
methyl 3-[(3R)-3-methylmorpholin-4-yl]-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrazole-5-carboxylate
CID 163276721
ethyl 5-oxo-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 166154622
3-O-tert-butyl 1-O-ethyl 5-[(2-ethoxy-2-oxoethyl)amino]pyrazole-1,3-dicarboxylate
CID 135063832
ethyl (5R,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 974425
ethyl (5S,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 974426
ethyl (5R,7S)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 974427
Ethyl 3-amino-1-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxylate
CID 60136541
Ethyl 3-amino-1-(2,2-difluoroethyl)-1H-pyrazole-5-carboxylate
CID 60136544

Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-5-[[(2S)-3,3,3-trifluoro-2-hydroxypropyl]carbamoylamino]pyrazole-3-carboxylate?
The IUPAC name of methyl 1-methyl-5-[[(2S)-3,3,3-trifluoro-2-hydroxypropyl]carbamoylamino]pyrazole-3-carboxylate (CID 164630534) is methyl 1-methyl-5-[[(2S)-3,3,3-trifluoro-2-hydroxypropyl]carbamoylamino]pyrazole-3-carboxylate.
What is the SMILES notation for methyl 1-methyl-5-[[(2S)-3,3,3-trifluoro-2-hydroxypropyl]carbamoylamino]pyrazole-3-carboxylate?
The canonical SMILES for methyl 1-methyl-5-[[(2S)-3,3,3-trifluoro-2-hydroxypropyl]carbamoylamino]pyrazole-3-carboxylate is COC(=O)c1cc(NC(=O)NC[C@H](O)C(F)(F)F)n(C)n1.
What is the InChIKey of methyl 1-methyl-5-[[(2S)-3,3,3-trifluoro-2-hydroxypropyl]carbamoylamino]pyrazole-3-carboxylate?
The InChIKey is DISGDDHHBJTYJM-LURJTMIESA-N. The full InChI is InChI=1S/C10H13F3N4O4/c1-17-7(3-5(16-17)8(19)21-2)15-9(20)14-4-6(18)10(11,12)13/h3,6,18H,4H2,1-2H3,(H2,14,15,20)/t6-/m0/s1.
What are the key properties of methyl 1-methyl-5-[[(2S)-3,3,3-trifluoro-2-hydroxypropyl]carbamoylamino]pyrazole-3-carboxylate?
methyl 1-methyl-5-[[(2S)-3,3,3-trifluoro-2-hydroxypropyl]carbamoylamino]pyrazole-3-carboxylate has a molecular weight of 310.23 g/mol, XLogP of 0.25, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-5-[[(2S)-3,3,3-trifluoro-2-hydroxypropyl]carbamoylamino]pyrazole-3-carboxylate is sourced from PubChem (CID 164630534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).