4-chloro-N-[3-methyl-1-[2-(1-methyl-1,2,4-triazol-3-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine

C15H16ClF3N8 — CID 135374480

IUPAC4-chloro-N-[3-methyl-1-[2-(1-methyl-1,2,4-triazol-3-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1nn(C(C)(C)c2ncn(C)n2)cc1Nc1ncc(C(F)(F)F)c(Cl)n1
InChIInChI=1S/C15H16ClF3N8/c1-8-10(22-13-20-5-9(11(16)23-13)15(17,18)19)6-27(24-8)14(2,3)12-21-7-26(4)25-12/h5-7H,1-4H3,(H,20,22,23)
InChIKeyJIVCCLZINHDKNO-UHFFFAOYSA-N
MW400.80 g/mol
LogP3.31
Rot. Bonds4

About 4-chloro-N-[3-methyl-1-[2-(1-methyl-1,2,4-triazol-3-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine

4-chloro-N-[3-methyl-1-[2-(1-methyl-1,2,4-triazol-3-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 135374480) has the molecular formula C15H16ClF3N8 and a molecular weight of 400.80 g/mol. Its IUPAC name is 4-chloro-N-[3-methyl-1-[2-(1-methyl-1,2,4-triazol-3-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-chloro-N-[3-methyl-1-[2-(1-methyl-1,2,4-triazol-3-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID135374480
Molecular FormulaC15H16ClF3N8
Molecular Weight400.80 g/mol
Exact Mass400.11
IUPAC Name4-chloro-N-[3-methyl-1-[2-(1-methyl-1,2,4-triazol-3-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1nn(C(C)(C)c2ncn(C)n2)cc1Nc1ncc(C(F)(F)F)c(Cl)n1
InChIInChI=1S/C15H16ClF3N8/c1-8-10(22-13-20-5-9(11(16)23-13)15(17,18)19)6-27(24-8)14(2,3)12-21-7-26(4)25-12/h5-7H,1-4H3,(H,20,22,23)
InChIKeyJIVCCLZINHDKNO-UHFFFAOYSA-N
XLogP3.31
TPSA86.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.80
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-chloro-N-[3-methyl-1-[2-(1-methyl-1,2,4-triazol-3-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-methyl-1-[2-(1-methyl-1,2,4-triazol-3-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-chloro-N-[3-methyl-1-[2-(1-methyl-1,2,4-triazol-3-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 135374480) is 4-chloro-N-[3-methyl-1-[2-(1-methyl-1,2,4-triazol-3-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-chloro-N-[3-methyl-1-[2-(1-methyl-1,2,4-triazol-3-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-chloro-N-[3-methyl-1-[2-(1-methyl-1,2,4-triazol-3-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine is Cc1nn(C(C)(C)c2ncn(C)n2)cc1Nc1ncc(C(F)(F)F)c(Cl)n1.
What is the InChIKey of 4-chloro-N-[3-methyl-1-[2-(1-methyl-1,2,4-triazol-3-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is JIVCCLZINHDKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClF3N8/c1-8-10(22-13-20-5-9(11(16)23-13)15(17,18)19)6-27(24-8)14(2,3)12-21-7-26(4)25-12/h5-7H,1-4H3,(H,20,22,23).
What are the key properties of 4-chloro-N-[3-methyl-1-[2-(1-methyl-1,2,4-triazol-3-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
4-chloro-N-[3-methyl-1-[2-(1-methyl-1,2,4-triazol-3-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 400.80 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-methyl-1-[2-(1-methyl-1,2,4-triazol-3-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 135374480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).