5-[(2,2-difluoro-3-hydroxypropyl)amino]-1,3-dimethylpyrazole-4-carbonitrile

C9H12F2N4O — CID 106172169

IUPAC5-[(2,2-difluoro-3-hydroxypropyl)amino]-1,3-dimethylpyrazole-4-carbonitrile
SMILESCc1nn(C)c(NCC(F)(F)CO)c1C#N
InChIInChI=1S/C9H12F2N4O/c1-6-7(3-12)8(15(2)14-6)13-4-9(10,11)5-16/h13,16H,4-5H2,1-2H3
InChIKeyOROCGTDMAFINEJ-UHFFFAOYSA-N
MW230.22 g/mol
LogP0.64
Rot. Bonds4

About 5-[(2,2-difluoro-3-hydroxypropyl)amino]-1,3-dimethylpyrazole-4-carbonitrile

5-[(2,2-difluoro-3-hydroxypropyl)amino]-1,3-dimethylpyrazole-4-carbonitrile (PubChem CID 106172169) has the molecular formula C9H12F2N4O and a molecular weight of 230.22 g/mol. Its IUPAC name is 5-[(2,2-difluoro-3-hydroxypropyl)amino]-1,3-dimethylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-[(2,2-difluoro-3-hydroxypropyl)amino]-1,3-dimethylpyrazole-4-carbonitrile
PubChem CID106172169
Molecular FormulaC9H12F2N4O
Molecular Weight230.22 g/mol
Exact Mass230.10
IUPAC Name5-[(2,2-difluoro-3-hydroxypropyl)amino]-1,3-dimethylpyrazole-4-carbonitrile
SMILESCc1nn(C)c(NCC(F)(F)CO)c1C#N
InChIInChI=1S/C9H12F2N4O/c1-6-7(3-12)8(15(2)14-6)13-4-9(10,11)5-16/h13,16H,4-5H2,1-2H3
InChIKeyOROCGTDMAFINEJ-UHFFFAOYSA-N
XLogP0.64
TPSA73.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,2-difluoro-3-hydroxypropyl)amino]-1,3-dimethylpyrazole-4-carbonitrile?
The IUPAC name of 5-[(2,2-difluoro-3-hydroxypropyl)amino]-1,3-dimethylpyrazole-4-carbonitrile (CID 106172169) is 5-[(2,2-difluoro-3-hydroxypropyl)amino]-1,3-dimethylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-[(2,2-difluoro-3-hydroxypropyl)amino]-1,3-dimethylpyrazole-4-carbonitrile?
The canonical SMILES for 5-[(2,2-difluoro-3-hydroxypropyl)amino]-1,3-dimethylpyrazole-4-carbonitrile is Cc1nn(C)c(NCC(F)(F)CO)c1C#N.
What is the InChIKey of 5-[(2,2-difluoro-3-hydroxypropyl)amino]-1,3-dimethylpyrazole-4-carbonitrile?
The InChIKey is OROCGTDMAFINEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2N4O/c1-6-7(3-12)8(15(2)14-6)13-4-9(10,11)5-16/h13,16H,4-5H2,1-2H3.
What are the key properties of 5-[(2,2-difluoro-3-hydroxypropyl)amino]-1,3-dimethylpyrazole-4-carbonitrile?
5-[(2,2-difluoro-3-hydroxypropyl)amino]-1,3-dimethylpyrazole-4-carbonitrile has a molecular weight of 230.22 g/mol, XLogP of 0.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,2-difluoro-3-hydroxypropyl)amino]-1,3-dimethylpyrazole-4-carbonitrile is sourced from PubChem (CID 106172169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).