2-chloro-5-methyl-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]pyridin-3-amine

C17H14ClF3N4 — CID 87549334

IUPAC2-chloro-5-methyl-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]pyridin-3-amine
SMILESCc1cnc(Cl)c(NCc2cn[nH]c2-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C17H14ClF3N4/c1-10-6-14(16(18)23-7-10)22-8-12-9-24-25-15(12)11-2-4-13(5-3-11)17(19,20)21/h2-7,9,22H,8H2,1H3,(H,24,25)
InChIKeyGARYIYUBLBYWMP-UHFFFAOYSA-N
MW366.77 g/mol
LogP5.06
Rot. Bonds4

About 2-chloro-5-methyl-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]pyridin-3-amine

2-chloro-5-methyl-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]pyridin-3-amine (PubChem CID 87549334) has the molecular formula C17H14ClF3N4 and a molecular weight of 366.77 g/mol. Its IUPAC name is 2-chloro-5-methyl-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]pyridin-3-amine.

Molecular Properties

Compound Name2-chloro-5-methyl-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]pyridin-3-amine
PubChem CID87549334
Molecular FormulaC17H14ClF3N4
Molecular Weight366.77 g/mol
Exact Mass366.09
IUPAC Name2-chloro-5-methyl-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]pyridin-3-amine
SMILESCc1cnc(Cl)c(NCc2cn[nH]c2-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C17H14ClF3N4/c1-10-6-14(16(18)23-7-10)22-8-12-9-24-25-15(12)11-2-4-13(5-3-11)17(19,20)21/h2-7,9,22H,8H2,1H3,(H,24,25)
InChIKeyGARYIYUBLBYWMP-UHFFFAOYSA-N
XLogP5.06
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.77
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-methyl-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]pyridin-3-amine?
The IUPAC name of 2-chloro-5-methyl-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]pyridin-3-amine (CID 87549334) is 2-chloro-5-methyl-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]pyridin-3-amine.
What is the SMILES notation for 2-chloro-5-methyl-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]pyridin-3-amine?
The canonical SMILES for 2-chloro-5-methyl-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]pyridin-3-amine is Cc1cnc(Cl)c(NCc2cn[nH]c2-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 2-chloro-5-methyl-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]pyridin-3-amine?
The InChIKey is GARYIYUBLBYWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3N4/c1-10-6-14(16(18)23-7-10)22-8-12-9-24-25-15(12)11-2-4-13(5-3-11)17(19,20)21/h2-7,9,22H,8H2,1H3,(H,24,25).
What are the key properties of 2-chloro-5-methyl-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]pyridin-3-amine?
2-chloro-5-methyl-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]pyridin-3-amine has a molecular weight of 366.77 g/mol, XLogP of 5.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-methyl-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]pyridin-3-amine is sourced from PubChem (CID 87549334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).