1-[2-(1-methylpyrazol-4-yl)-1,3-benzoxazol-6-yl]-1-(pyridin-4-ylmethyl)urea

C18H16N6O2 — CID 174213769

IUPAC1-[2-(1-methylpyrazol-4-yl)-1,3-benzoxazol-6-yl]-1-(pyridin-4-ylmethyl)urea
SMILESCn1cc(-c2nc3ccc(N(Cc4ccncc4)C(N)=O)cc3o2)cn1
InChIInChI=1S/C18H16N6O2/c1-23-11-13(9-21-23)17-22-15-3-2-14(8-16(15)26-17)24(18(19)25)10-12-4-6-20-7-5-12/h2-9,11H,10H2,1H3,(H2,19,25)
InChIKeySMLAEKSPYHBJNQ-UHFFFAOYSA-N
MW348.37 g/mol
LogP2.71
Rot. Bonds4

About 1-[2-(1-methylpyrazol-4-yl)-1,3-benzoxazol-6-yl]-1-(pyridin-4-ylmethyl)urea

1-[2-(1-methylpyrazol-4-yl)-1,3-benzoxazol-6-yl]-1-(pyridin-4-ylmethyl)urea (PubChem CID 174213769) has the molecular formula C18H16N6O2 and a molecular weight of 348.37 g/mol. Its IUPAC name is 1-[2-(1-methylpyrazol-4-yl)-1,3-benzoxazol-6-yl]-1-(pyridin-4-ylmethyl)urea.

Molecular Properties

Compound Name1-[2-(1-methylpyrazol-4-yl)-1,3-benzoxazol-6-yl]-1-(pyridin-4-ylmethyl)urea
PubChem CID174213769
Molecular FormulaC18H16N6O2
Molecular Weight348.37 g/mol
Exact Mass348.13
IUPAC Name1-[2-(1-methylpyrazol-4-yl)-1,3-benzoxazol-6-yl]-1-(pyridin-4-ylmethyl)urea
SMILESCn1cc(-c2nc3ccc(N(Cc4ccncc4)C(N)=O)cc3o2)cn1
InChIInChI=1S/C18H16N6O2/c1-23-11-13(9-21-23)17-22-15-3-2-14(8-16(15)26-17)24(18(19)25)10-12-4-6-20-7-5-12/h2-9,11H,10H2,1H3,(H2,19,25)
InChIKeySMLAEKSPYHBJNQ-UHFFFAOYSA-N
XLogP2.71
TPSA103.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(1-methylpyrazol-4-yl)-1,7-naphthyridin-6-yl]-2-pyridin-4-ylacetamide
CID 138590612
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CID 167887409
3-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]methyl]quinoline-2-carboxamide
CID 67323823
N-methyl-1-(2-pyridin-4-yl-1,3-benzoxazol-6-yl)methanamine
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2-(1-methylpyrazol-4-yl)-3,1-benzoxazin-4-one
CID 57362272
3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide
CID 140772800
2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole
CID 140812753
2-N-methyl-2-N-[(1-methylpyrazol-4-yl)methyl]-1,3-benzoxazole-2,6-diamine
CID 79893044
2-(1-methylpyrazol-4-yl)-1,3-oxazole-4,5-dicarboxylic acid
CID 102953946
2-[4-(1,3-benzoxazol-2-yl)pyrazol-1-yl]-N-(2,5-dimethylpyrazol-3-yl)acetamide
CID 46998277
2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-1,3-benzoxazol-6-amine
CID 79995079
N-(2-aminoethyl)-5-methyl-2-(1-methylpyrazol-4-yl)-N-(2-phenylethyl)-1,3-oxazole-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-methylpyrazol-4-yl)-1,3-benzoxazol-6-yl]-1-(pyridin-4-ylmethyl)urea?
The IUPAC name of 1-[2-(1-methylpyrazol-4-yl)-1,3-benzoxazol-6-yl]-1-(pyridin-4-ylmethyl)urea (CID 174213769) is 1-[2-(1-methylpyrazol-4-yl)-1,3-benzoxazol-6-yl]-1-(pyridin-4-ylmethyl)urea.
What is the SMILES notation for 1-[2-(1-methylpyrazol-4-yl)-1,3-benzoxazol-6-yl]-1-(pyridin-4-ylmethyl)urea?
The canonical SMILES for 1-[2-(1-methylpyrazol-4-yl)-1,3-benzoxazol-6-yl]-1-(pyridin-4-ylmethyl)urea is Cn1cc(-c2nc3ccc(N(Cc4ccncc4)C(N)=O)cc3o2)cn1.
What is the InChIKey of 1-[2-(1-methylpyrazol-4-yl)-1,3-benzoxazol-6-yl]-1-(pyridin-4-ylmethyl)urea?
The InChIKey is SMLAEKSPYHBJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O2/c1-23-11-13(9-21-23)17-22-15-3-2-14(8-16(15)26-17)24(18(19)25)10-12-4-6-20-7-5-12/h2-9,11H,10H2,1H3,(H2,19,25).
What are the key properties of 1-[2-(1-methylpyrazol-4-yl)-1,3-benzoxazol-6-yl]-1-(pyridin-4-ylmethyl)urea?
1-[2-(1-methylpyrazol-4-yl)-1,3-benzoxazol-6-yl]-1-(pyridin-4-ylmethyl)urea has a molecular weight of 348.37 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-methylpyrazol-4-yl)-1,3-benzoxazol-6-yl]-1-(pyridin-4-ylmethyl)urea is sourced from PubChem (CID 174213769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).