(Z)-4-(1,3-benzoxazol-2-yl)-5-(1-methylpyrazol-4-yl)pent-4-enoic acid

C16H15N3O3 — CID 47046259

IUPAC(Z)-4-(1,3-benzoxazol-2-yl)-5-(1-methylpyrazol-4-yl)pent-4-enoic acid
SMILESCn1cc(/C=C(/CCC(=O)O)c2nc3ccccc3o2)cn1
InChIInChI=1S/C16H15N3O3/c1-19-10-11(9-17-19)8-12(6-7-15(20)21)16-18-13-4-2-3-5-14(13)22-16/h2-5,8-10H,6-7H2,1H3,(H,20,21)/b12-8-
InChIKeySYUPPHDEUMNRSE-WQLSENKSSA-N
MW297.31 g/mol
LogP2.97
Rot. Bonds5

About (Z)-4-(1,3-benzoxazol-2-yl)-5-(1-methylpyrazol-4-yl)pent-4-enoic acid

(Z)-4-(1,3-benzoxazol-2-yl)-5-(1-methylpyrazol-4-yl)pent-4-enoic acid (PubChem CID 47046259) has the molecular formula C16H15N3O3 and a molecular weight of 297.31 g/mol. Its IUPAC name is (Z)-4-(1,3-benzoxazol-2-yl)-5-(1-methylpyrazol-4-yl)pent-4-enoic acid.

Molecular Properties

Compound Name(Z)-4-(1,3-benzoxazol-2-yl)-5-(1-methylpyrazol-4-yl)pent-4-enoic acid
PubChem CID47046259
Molecular FormulaC16H15N3O3
Molecular Weight297.31 g/mol
Exact Mass297.11
IUPAC Name(Z)-4-(1,3-benzoxazol-2-yl)-5-(1-methylpyrazol-4-yl)pent-4-enoic acid
SMILESCn1cc(/C=C(/CCC(=O)O)c2nc3ccccc3o2)cn1
InChIInChI=1S/C16H15N3O3/c1-19-10-11(9-17-19)8-12(6-7-15(20)21)16-18-13-4-2-3-5-14(13)22-16/h2-5,8-10H,6-7H2,1H3,(H,20,21)/b12-8-
InChIKeySYUPPHDEUMNRSE-WQLSENKSSA-N
XLogP2.97
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-(1,3-benzoxazol-2-yl)-5-(1-methylpyrazol-4-yl)pent-4-enoic acid?
The IUPAC name of (Z)-4-(1,3-benzoxazol-2-yl)-5-(1-methylpyrazol-4-yl)pent-4-enoic acid (CID 47046259) is (Z)-4-(1,3-benzoxazol-2-yl)-5-(1-methylpyrazol-4-yl)pent-4-enoic acid.
What is the SMILES notation for (Z)-4-(1,3-benzoxazol-2-yl)-5-(1-methylpyrazol-4-yl)pent-4-enoic acid?
The canonical SMILES for (Z)-4-(1,3-benzoxazol-2-yl)-5-(1-methylpyrazol-4-yl)pent-4-enoic acid is Cn1cc(/C=C(/CCC(=O)O)c2nc3ccccc3o2)cn1.
What is the InChIKey of (Z)-4-(1,3-benzoxazol-2-yl)-5-(1-methylpyrazol-4-yl)pent-4-enoic acid?
The InChIKey is SYUPPHDEUMNRSE-WQLSENKSSA-N. The full InChI is InChI=1S/C16H15N3O3/c1-19-10-11(9-17-19)8-12(6-7-15(20)21)16-18-13-4-2-3-5-14(13)22-16/h2-5,8-10H,6-7H2,1H3,(H,20,21)/b12-8-.
What are the key properties of (Z)-4-(1,3-benzoxazol-2-yl)-5-(1-methylpyrazol-4-yl)pent-4-enoic acid?
(Z)-4-(1,3-benzoxazol-2-yl)-5-(1-methylpyrazol-4-yl)pent-4-enoic acid has a molecular weight of 297.31 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(1,3-benzoxazol-2-yl)-5-(1-methylpyrazol-4-yl)pent-4-enoic acid is sourced from PubChem (CID 47046259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).