5-chloro-N-methyl-4-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-amine

C9H7ClF3N5 — CID 80868491

IUPAC5-chloro-N-methyl-4-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-amine
SMILESCNc1ncc(Cl)c(-n2cc(C(F)(F)F)cn2)n1
InChIInChI=1S/C9H7ClF3N5/c1-14-8-15-3-6(10)7(17-8)18-4-5(2-16-18)9(11,12)13/h2-4H,1H3,(H,14,15,17)
InChIKeySDAOEMDXTBKDFS-UHFFFAOYSA-N
MW277.64 g/mol
LogP2.38
Rot. Bonds2

About 5-chloro-N-methyl-4-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-amine

5-chloro-N-methyl-4-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-amine (PubChem CID 80868491) has the molecular formula C9H7ClF3N5 and a molecular weight of 277.64 g/mol. Its IUPAC name is 5-chloro-N-methyl-4-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-chloro-N-methyl-4-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-amine
PubChem CID80868491
Molecular FormulaC9H7ClF3N5
Molecular Weight277.64 g/mol
Exact Mass277.03
IUPAC Name5-chloro-N-methyl-4-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-amine
SMILESCNc1ncc(Cl)c(-n2cc(C(F)(F)F)cn2)n1
InChIInChI=1S/C9H7ClF3N5/c1-14-8-15-3-6(10)7(17-8)18-4-5(2-16-18)9(11,12)13/h2-4H,1H3,(H,14,15,17)
InChIKeySDAOEMDXTBKDFS-UHFFFAOYSA-N
XLogP2.38
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.64
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-methyl-4-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-amine?
The IUPAC name of 5-chloro-N-methyl-4-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-amine (CID 80868491) is 5-chloro-N-methyl-4-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-chloro-N-methyl-4-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-amine?
The canonical SMILES for 5-chloro-N-methyl-4-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-amine is CNc1ncc(Cl)c(-n2cc(C(F)(F)F)cn2)n1.
What is the InChIKey of 5-chloro-N-methyl-4-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-amine?
The InChIKey is SDAOEMDXTBKDFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF3N5/c1-14-8-15-3-6(10)7(17-8)18-4-5(2-16-18)9(11,12)13/h2-4H,1H3,(H,14,15,17).
What are the key properties of 5-chloro-N-methyl-4-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-amine?
5-chloro-N-methyl-4-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-amine has a molecular weight of 277.64 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-methyl-4-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-amine is sourced from PubChem (CID 80868491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).