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

C23H19ClN8 — CID 117077353

IUPAC5-chloro-4-(1-methylpyrazol-4-yl)-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyridin-2-amine
SMILESCc1ccc(-c2ncn(-c3ccc(Nc4cc(-c5cnn(C)c5)c(Cl)cn4)cc3)n2)cn1
InChIInChI=1S/C23H19ClN8/c1-15-3-4-16(10-25-15)23-27-14-32(30-23)19-7-5-18(6-8-19)29-22-9-20(21(24)12-26-22)17-11-28-31(2)13-17/h3-14H,1-2H3,(H,26,29)
InChIKeyRIFBRJUDRCIRRY-UHFFFAOYSA-N
MW442.91 g/mol
LogP4.83
Rot. Bonds5

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

5-chloro-4-(1-methylpyrazol-4-yl)-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyridin-2-amine (PubChem CID 117077353) has the molecular formula C23H19ClN8 and a molecular weight of 442.91 g/mol. Its IUPAC name is 5-chloro-4-(1-methylpyrazol-4-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-4-yl)-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyridin-2-amine
PubChem CID117077353
Molecular FormulaC23H19ClN8
Molecular Weight442.91 g/mol
Exact Mass442.14
IUPAC Name5-chloro-4-(1-methylpyrazol-4-yl)-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyridin-2-amine
SMILESCc1ccc(-c2ncn(-c3ccc(Nc4cc(-c5cnn(C)c5)c(Cl)cn4)cc3)n2)cn1
InChIInChI=1S/C23H19ClN8/c1-15-3-4-16(10-25-15)23-27-14-32(30-23)19-7-5-18(6-8-19)29-22-9-20(21(24)12-26-22)17-11-28-31(2)13-17/h3-14H,1-2H3,(H,26,29)
InChIKeyRIFBRJUDRCIRRY-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-4-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-4-yl)-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyridin-2-amine (CID 117077353) is 5-chloro-4-(1-methylpyrazol-4-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-4-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-4-yl)-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyridin-2-amine is Cc1ccc(-c2ncn(-c3ccc(Nc4cc(-c5cnn(C)c5)c(Cl)cn4)cc3)n2)cn1.
What is the InChIKey of 5-chloro-4-(1-methylpyrazol-4-yl)-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyridin-2-amine?
The InChIKey is RIFBRJUDRCIRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN8/c1-15-3-4-16(10-25-15)23-27-14-32(30-23)19-7-5-18(6-8-19)29-22-9-20(21(24)12-26-22)17-11-28-31(2)13-17/h3-14H,1-2H3,(H,26,29).
What are the key properties of 5-chloro-4-(1-methylpyrazol-4-yl)-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyridin-2-amine?
5-chloro-4-(1-methylpyrazol-4-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-4-yl)-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyridin-2-amine is sourced from PubChem (CID 117077353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).