4-[1-[(2R)-2-aminopropyl]pyrazol-3-yl]-2-(trifluoromethyl)benzonitrile

C14H13F3N4 — CID 67180702

IUPAC4-[1-[(2R)-2-aminopropyl]pyrazol-3-yl]-2-(trifluoromethyl)benzonitrile
SMILESC[C@@H](N)Cn1ccc(-c2ccc(C#N)c(C(F)(F)F)c2)n1
InChIInChI=1S/C14H13F3N4/c1-9(19)8-21-5-4-13(20-21)10-2-3-11(7-18)12(6-10)14(15,16)17/h2-6,9H,8,19H2,1H3/t9-/m1/s1
InChIKeyMMRQBUIWSUPOFW-SECBINFHSA-N
MW294.28 g/mol
LogP2.79
Rot. Bonds3

About 4-[1-[(2R)-2-aminopropyl]pyrazol-3-yl]-2-(trifluoromethyl)benzonitrile

4-[1-[(2R)-2-aminopropyl]pyrazol-3-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 67180702) has the molecular formula C14H13F3N4 and a molecular weight of 294.28 g/mol. Its IUPAC name is 4-[1-[(2R)-2-aminopropyl]pyrazol-3-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[1-[(2R)-2-aminopropyl]pyrazol-3-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID67180702
Molecular FormulaC14H13F3N4
Molecular Weight294.28 g/mol
Exact Mass294.11
IUPAC Name4-[1-[(2R)-2-aminopropyl]pyrazol-3-yl]-2-(trifluoromethyl)benzonitrile
SMILESC[C@@H](N)Cn1ccc(-c2ccc(C#N)c(C(F)(F)F)c2)n1
InChIInChI=1S/C14H13F3N4/c1-9(19)8-21-5-4-13(20-21)10-2-3-11(7-18)12(6-10)14(15,16)17/h2-6,9H,8,19H2,1H3/t9-/m1/s1
InChIKeyMMRQBUIWSUPOFW-SECBINFHSA-N
XLogP2.79
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.28
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2R)-2-aminopropyl]pyrazol-3-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[1-[(2R)-2-aminopropyl]pyrazol-3-yl]-2-(trifluoromethyl)benzonitrile (CID 67180702) is 4-[1-[(2R)-2-aminopropyl]pyrazol-3-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[1-[(2R)-2-aminopropyl]pyrazol-3-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[1-[(2R)-2-aminopropyl]pyrazol-3-yl]-2-(trifluoromethyl)benzonitrile is C[C@@H](N)Cn1ccc(-c2ccc(C#N)c(C(F)(F)F)c2)n1.
What is the InChIKey of 4-[1-[(2R)-2-aminopropyl]pyrazol-3-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is MMRQBUIWSUPOFW-SECBINFHSA-N. The full InChI is InChI=1S/C14H13F3N4/c1-9(19)8-21-5-4-13(20-21)10-2-3-11(7-18)12(6-10)14(15,16)17/h2-6,9H,8,19H2,1H3/t9-/m1/s1.
What are the key properties of 4-[1-[(2R)-2-aminopropyl]pyrazol-3-yl]-2-(trifluoromethyl)benzonitrile?
4-[1-[(2R)-2-aminopropyl]pyrazol-3-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 294.28 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2R)-2-aminopropyl]pyrazol-3-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 67180702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).