1-methyl-4-[5-(pyridin-3-ylmethoxy)-1,3-benzoxazol-2-yl]pyrazole-3-carbonitrile

C18H13N5O2 — CID 131979313

IUPAC1-methyl-4-[5-(pyridin-3-ylmethoxy)-1,3-benzoxazol-2-yl]pyrazole-3-carbonitrile
SMILESCn1cc(-c2nc3cc(OCc4cccnc4)ccc3o2)c(C#N)n1
InChIInChI=1S/C18H13N5O2/c1-23-10-14(16(8-19)22-23)18-21-15-7-13(4-5-17(15)25-18)24-11-12-3-2-6-20-9-12/h2-7,9-10H,11H2,1H3
InChIKeyYEUAESKNAGPAEB-UHFFFAOYSA-N
MW331.34 g/mol
LogP3.07
Rot. Bonds4

About 1-methyl-4-[5-(pyridin-3-ylmethoxy)-1,3-benzoxazol-2-yl]pyrazole-3-carbonitrile

1-methyl-4-[5-(pyridin-3-ylmethoxy)-1,3-benzoxazol-2-yl]pyrazole-3-carbonitrile (PubChem CID 131979313) has the molecular formula C18H13N5O2 and a molecular weight of 331.34 g/mol. Its IUPAC name is 1-methyl-4-[5-(pyridin-3-ylmethoxy)-1,3-benzoxazol-2-yl]pyrazole-3-carbonitrile.

Molecular Properties

Compound Name1-methyl-4-[5-(pyridin-3-ylmethoxy)-1,3-benzoxazol-2-yl]pyrazole-3-carbonitrile
PubChem CID131979313
Molecular FormulaC18H13N5O2
Molecular Weight331.34 g/mol
Exact Mass331.11
IUPAC Name1-methyl-4-[5-(pyridin-3-ylmethoxy)-1,3-benzoxazol-2-yl]pyrazole-3-carbonitrile
SMILESCn1cc(-c2nc3cc(OCc4cccnc4)ccc3o2)c(C#N)n1
InChIInChI=1S/C18H13N5O2/c1-23-10-14(16(8-19)22-23)18-21-15-7-13(4-5-17(15)25-18)24-11-12-3-2-6-20-9-12/h2-7,9-10H,11H2,1H3
InChIKeyYEUAESKNAGPAEB-UHFFFAOYSA-N
XLogP3.07
TPSA89.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(4-methoxyphenyl)methoxy]-2-pyridin-3-yl-1,3-benzoxazole
CID 118905169
5-[(4-methylphenyl)methoxy]-2-pyridin-3-yl-1,3-benzoxazole
CID 153469802
3-[[4-(pyridin-3-ylmethoxy)phenoxy]methyl]pyridine
CID 91147542
5-[[5-(ethoxymethoxy)-2-pyridinyl]methoxy]-2-pyridin-3-yl-1,3-benzoxazole
CID 159177911
5-[(5-butylpyrazin-2-yl)methoxy]-2-pyridin-3-yl-1,3-benzoxazole
CID 153469818
5-[(5-methoxy-2-pyridinyl)oxymethyl]-2-pyridin-3-yl-1,3-benzoxazole
CID 118905305
3-[(7-methoxynaphthalen-2-yl)oxymethyl]pyridine
CID 166203848
1-N-methyl-4-(5-phenylmethoxy-1,3-benzoxazol-2-yl)-2,7-naphthyridine-1,6-diamine
CID 170627240
1-methyl-6-(pyridin-3-ylmethoxy)-2,3-dihydroindole
CID 118567165
[6-[[2-(4-methyl-5-oxopyrazin-2-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl] hypoiodite
CID 177055158
(3E,5E)-6-methyl-7-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)oxy]hepta-1,3,5-trien-3-ol
CID 145026011
2-[(4-methylphenoxy)methyl]-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile
CID 1080223

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[5-(pyridin-3-ylmethoxy)-1,3-benzoxazol-2-yl]pyrazole-3-carbonitrile?
The IUPAC name of 1-methyl-4-[5-(pyridin-3-ylmethoxy)-1,3-benzoxazol-2-yl]pyrazole-3-carbonitrile (CID 131979313) is 1-methyl-4-[5-(pyridin-3-ylmethoxy)-1,3-benzoxazol-2-yl]pyrazole-3-carbonitrile.
What is the SMILES notation for 1-methyl-4-[5-(pyridin-3-ylmethoxy)-1,3-benzoxazol-2-yl]pyrazole-3-carbonitrile?
The canonical SMILES for 1-methyl-4-[5-(pyridin-3-ylmethoxy)-1,3-benzoxazol-2-yl]pyrazole-3-carbonitrile is Cn1cc(-c2nc3cc(OCc4cccnc4)ccc3o2)c(C#N)n1.
What is the InChIKey of 1-methyl-4-[5-(pyridin-3-ylmethoxy)-1,3-benzoxazol-2-yl]pyrazole-3-carbonitrile?
The InChIKey is YEUAESKNAGPAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5O2/c1-23-10-14(16(8-19)22-23)18-21-15-7-13(4-5-17(15)25-18)24-11-12-3-2-6-20-9-12/h2-7,9-10H,11H2,1H3.
What are the key properties of 1-methyl-4-[5-(pyridin-3-ylmethoxy)-1,3-benzoxazol-2-yl]pyrazole-3-carbonitrile?
1-methyl-4-[5-(pyridin-3-ylmethoxy)-1,3-benzoxazol-2-yl]pyrazole-3-carbonitrile has a molecular weight of 331.34 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[5-(pyridin-3-ylmethoxy)-1,3-benzoxazol-2-yl]pyrazole-3-carbonitrile is sourced from PubChem (CID 131979313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).