5-chloro-4-(1-methylpyrazol-3-yl)-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyridin-2-amine

C23H19ClN8 — CID 54580615

IUPAC5-chloro-4-(1-methylpyrazol-3-yl)-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyridin-2-amine
SMILESCc1ccc(-c2ncn(-c3ccc(Nc4cc(-c5ccn(C)n5)c(Cl)cn4)cc3)n2)cn1
InChIInChI=1S/C23H19ClN8/c1-15-3-4-16(12-25-15)23-27-14-32(30-23)18-7-5-17(6-8-18)28-22-11-19(20(24)13-26-22)21-9-10-31(2)29-21/h3-14H,1-2H3,(H,26,28)
InChIKeyRFFQIFBVAAVCAW-UHFFFAOYSA-N
MW442.91 g/mol
LogP4.83
Rot. Bonds5

About 5-chloro-4-(1-methylpyrazol-3-yl)-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyridin-2-amine

5-chloro-4-(1-methylpyrazol-3-yl)-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyridin-2-amine (PubChem CID 54580615) has the molecular formula C23H19ClN8 and a molecular weight of 442.91 g/mol. Its IUPAC name is 5-chloro-4-(1-methylpyrazol-3-yl)-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyridin-2-amine.

Molecular Properties

Compound Name5-chloro-4-(1-methylpyrazol-3-yl)-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyridin-2-amine
PubChem CID54580615
Molecular FormulaC23H19ClN8
Molecular Weight442.91 g/mol
Exact Mass442.14
IUPAC Name5-chloro-4-(1-methylpyrazol-3-yl)-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyridin-2-amine
SMILESCc1ccc(-c2ncn(-c3ccc(Nc4cc(-c5ccn(C)n5)c(Cl)cn4)cc3)n2)cn1
InChIInChI=1S/C23H19ClN8/c1-15-3-4-16(12-25-15)23-27-14-32(30-23)18-7-5-17(6-8-18)28-22-11-19(20(24)13-26-22)21-9-10-31(2)29-21/h3-14H,1-2H3,(H,26,28)
InChIKeyRFFQIFBVAAVCAW-UHFFFAOYSA-N
XLogP4.83
TPSA86.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.91
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(1-methylpyrazol-3-yl)-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyridin-2-amine?
The IUPAC name of 5-chloro-4-(1-methylpyrazol-3-yl)-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyridin-2-amine (CID 54580615) is 5-chloro-4-(1-methylpyrazol-3-yl)-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyridin-2-amine.
What is the SMILES notation for 5-chloro-4-(1-methylpyrazol-3-yl)-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyridin-2-amine?
The canonical SMILES for 5-chloro-4-(1-methylpyrazol-3-yl)-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyridin-2-amine is Cc1ccc(-c2ncn(-c3ccc(Nc4cc(-c5ccn(C)n5)c(Cl)cn4)cc3)n2)cn1.
What is the InChIKey of 5-chloro-4-(1-methylpyrazol-3-yl)-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyridin-2-amine?
The InChIKey is RFFQIFBVAAVCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN8/c1-15-3-4-16(12-25-15)23-27-14-32(30-23)18-7-5-17(6-8-18)28-22-11-19(20(24)13-26-22)21-9-10-31(2)29-21/h3-14H,1-2H3,(H,26,28).
What are the key properties of 5-chloro-4-(1-methylpyrazol-3-yl)-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyridin-2-amine?
5-chloro-4-(1-methylpyrazol-3-yl)-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyridin-2-amine has a molecular weight of 442.91 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(1-methylpyrazol-3-yl)-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyridin-2-amine is sourced from PubChem (CID 54580615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).