3,5-diamino-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazole-4-carbonitrile

C7H8F3N5 — CID 162755934

IUPAC3,5-diamino-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazole-4-carbonitrile
SMILESC[C@H](n1nc(N)c(C#N)c1N)C(F)(F)F
InChIInChI=1S/C7H8F3N5/c1-3(7(8,9)10)15-6(13)4(2-11)5(12)14-15/h3H,13H2,1H3,(H2,12,14)/t3-/m0/s1
InChIKeyIFRZVENDAKESPP-VKHMYHEASA-N
MW219.17 g/mol
LogP1.04
Rot. Bonds1

About 3,5-diamino-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazole-4-carbonitrile

3,5-diamino-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazole-4-carbonitrile (PubChem CID 162755934) has the molecular formula C7H8F3N5 and a molecular weight of 219.17 g/mol. Its IUPAC name is 3,5-diamino-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name3,5-diamino-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazole-4-carbonitrile
PubChem CID162755934
Molecular FormulaC7H8F3N5
Molecular Weight219.17 g/mol
Exact Mass219.07
IUPAC Name3,5-diamino-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazole-4-carbonitrile
SMILESC[C@H](n1nc(N)c(C#N)c1N)C(F)(F)F
InChIInChI=1S/C7H8F3N5/c1-3(7(8,9)10)15-6(13)4(2-11)5(12)14-15/h3H,13H2,1H3,(H2,12,14)/t3-/m0/s1
InChIKeyIFRZVENDAKESPP-VKHMYHEASA-N
XLogP1.04
TPSA93.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.17
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-Amino-1-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carbonitrile
CID 53418333
5-Amino-1-(2-fluoroethyl)pyrazole-4-carbonitrile
CID 68330263
5-Amino-1-propan-2-yl-3-(trifluoromethyl)pyrazole-4-carbonitrile
CID 100762268
3-Bromo-5-(methylamino)-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonitrile
CID 121273502
5-Amino-3-fluoro-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carbonitrile
CID 162755919
5-amino-3-bromo-1-(1,1,1-trifluoropropan-2-yl)-1H-pyrazole-4-carbonitrile
CID 162755920
5-amino-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazole-4-carbonitrile
CID 162755937
3,5-Diamino-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carbonitrile
CID 162755939
5-Amino-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carbonitrile
CID 162755945
(S)-(5-Amino-4-cyano-1-(1,1,1-trifluoropropan-2-yl)-1H-pyrazol-3-yl)boronic acid
CID 162755953
[5-Amino-4-cyano-1-(1,1,1-trifluoropropan-2-yl)pyrazol-3-yl]boronic acid
CID 162755957
5-amino-3-bromo-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazole-4-carbonitrile
CID 162755960

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazole-4-carbonitrile?
The IUPAC name of 3,5-diamino-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazole-4-carbonitrile (CID 162755934) is 3,5-diamino-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazole-4-carbonitrile.
What is the SMILES notation for 3,5-diamino-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazole-4-carbonitrile?
The canonical SMILES for 3,5-diamino-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazole-4-carbonitrile is C[C@H](n1nc(N)c(C#N)c1N)C(F)(F)F.
What is the InChIKey of 3,5-diamino-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazole-4-carbonitrile?
The InChIKey is IFRZVENDAKESPP-VKHMYHEASA-N. The full InChI is InChI=1S/C7H8F3N5/c1-3(7(8,9)10)15-6(13)4(2-11)5(12)14-15/h3H,13H2,1H3,(H2,12,14)/t3-/m0/s1.
What are the key properties of 3,5-diamino-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazole-4-carbonitrile?
3,5-diamino-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazole-4-carbonitrile has a molecular weight of 219.17 g/mol, XLogP of 1.04, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazole-4-carbonitrile is sourced from PubChem (CID 162755934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).