2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-3,3,3-trifluoropropan-1-amine

C9H13ClF3N3 — CID 103366567

IUPAC2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-3,3,3-trifluoropropan-1-amine
SMILESCc1nn(CC(CN)C(F)(F)F)c(C)c1Cl
InChIInChI=1S/C9H13ClF3N3/c1-5-8(10)6(2)16(15-5)4-7(3-14)9(11,12)13/h7H,3-4,14H2,1-2H3
InChIKeyYOYRXMAAYKRKFC-UHFFFAOYSA-N
MW255.67 g/mol
LogP2.29
Rot. Bonds3

About 2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-3,3,3-trifluoropropan-1-amine

2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-3,3,3-trifluoropropan-1-amine (PubChem CID 103366567) has the molecular formula C9H13ClF3N3 and a molecular weight of 255.67 g/mol. Its IUPAC name is 2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-3,3,3-trifluoropropan-1-amine.

Molecular Properties

Compound Name2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-3,3,3-trifluoropropan-1-amine
PubChem CID103366567
Molecular FormulaC9H13ClF3N3
Molecular Weight255.67 g/mol
Exact Mass255.08
IUPAC Name2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-3,3,3-trifluoropropan-1-amine
SMILESCc1nn(CC(CN)C(F)(F)F)c(C)c1Cl
InChIInChI=1S/C9H13ClF3N3/c1-5-8(10)6(2)16(15-5)4-7(3-14)9(11,12)13/h7H,3-4,14H2,1-2H3
InChIKeyYOYRXMAAYKRKFC-UHFFFAOYSA-N
XLogP2.29
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.67
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-3,3,3-trifluoropropan-1-amine?
The IUPAC name of 2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-3,3,3-trifluoropropan-1-amine (CID 103366567) is 2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-3,3,3-trifluoropropan-1-amine.
What is the SMILES notation for 2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-3,3,3-trifluoropropan-1-amine?
The canonical SMILES for 2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-3,3,3-trifluoropropan-1-amine is Cc1nn(CC(CN)C(F)(F)F)c(C)c1Cl.
What is the InChIKey of 2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-3,3,3-trifluoropropan-1-amine?
The InChIKey is YOYRXMAAYKRKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClF3N3/c1-5-8(10)6(2)16(15-5)4-7(3-14)9(11,12)13/h7H,3-4,14H2,1-2H3.
What are the key properties of 2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-3,3,3-trifluoropropan-1-amine?
2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-3,3,3-trifluoropropan-1-amine has a molecular weight of 255.67 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-3,3,3-trifluoropropan-1-amine is sourced from PubChem (CID 103366567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).