(1-methylpyrazol-4-yl) N-(2-oxoethenyl)-N-(2-propan-2-yloxyphenoxy)carbamate

C16H17N3O5 — CID 88738998

IUPAC(1-methylpyrazol-4-yl) N-(2-oxoethenyl)-N-(2-propan-2-yloxyphenoxy)carbamate
SMILESCC(C)Oc1ccccc1ON(C=C=O)C(=O)Oc1cnn(C)c1
InChIInChI=1S/C16H17N3O5/c1-12(2)22-14-6-4-5-7-15(14)24-19(8-9-20)16(21)23-13-10-17-18(3)11-13/h4-8,10-12H,1-3H3
InChIKeyFXPACPISNNFWGK-UHFFFAOYSA-N
MW331.33 g/mol
LogP2.35
Rot. Bonds6

About (1-methylpyrazol-4-yl) N-(2-oxoethenyl)-N-(2-propan-2-yloxyphenoxy)carbamate

(1-methylpyrazol-4-yl) N-(2-oxoethenyl)-N-(2-propan-2-yloxyphenoxy)carbamate (PubChem CID 88738998) has the molecular formula C16H17N3O5 and a molecular weight of 331.33 g/mol. Its IUPAC name is (1-methylpyrazol-4-yl) N-(2-oxoethenyl)-N-(2-propan-2-yloxyphenoxy)carbamate.

Molecular Properties

Compound Name(1-methylpyrazol-4-yl) N-(2-oxoethenyl)-N-(2-propan-2-yloxyphenoxy)carbamate
PubChem CID88738998
Molecular FormulaC16H17N3O5
Molecular Weight331.33 g/mol
Exact Mass331.12
IUPAC Name(1-methylpyrazol-4-yl) N-(2-oxoethenyl)-N-(2-propan-2-yloxyphenoxy)carbamate
SMILESCC(C)Oc1ccccc1ON(C=C=O)C(=O)Oc1cnn(C)c1
InChIInChI=1S/C16H17N3O5/c1-12(2)22-14-6-4-5-7-15(14)24-19(8-9-20)16(21)23-13-10-17-18(3)11-13/h4-8,10-12H,1-3H3
InChIKeyFXPACPISNNFWGK-UHFFFAOYSA-N
XLogP2.35
TPSA82.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-methylpyrazol-4-yl) N-(2-oxoethenyl)-N-(2-propan-2-yloxyphenoxy)carbamate?
The IUPAC name of (1-methylpyrazol-4-yl) N-(2-oxoethenyl)-N-(2-propan-2-yloxyphenoxy)carbamate (CID 88738998) is (1-methylpyrazol-4-yl) N-(2-oxoethenyl)-N-(2-propan-2-yloxyphenoxy)carbamate.
What is the SMILES notation for (1-methylpyrazol-4-yl) N-(2-oxoethenyl)-N-(2-propan-2-yloxyphenoxy)carbamate?
The canonical SMILES for (1-methylpyrazol-4-yl) N-(2-oxoethenyl)-N-(2-propan-2-yloxyphenoxy)carbamate is CC(C)Oc1ccccc1ON(C=C=O)C(=O)Oc1cnn(C)c1.
What is the InChIKey of (1-methylpyrazol-4-yl) N-(2-oxoethenyl)-N-(2-propan-2-yloxyphenoxy)carbamate?
The InChIKey is FXPACPISNNFWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O5/c1-12(2)22-14-6-4-5-7-15(14)24-19(8-9-20)16(21)23-13-10-17-18(3)11-13/h4-8,10-12H,1-3H3.
What are the key properties of (1-methylpyrazol-4-yl) N-(2-oxoethenyl)-N-(2-propan-2-yloxyphenoxy)carbamate?
(1-methylpyrazol-4-yl) N-(2-oxoethenyl)-N-(2-propan-2-yloxyphenoxy)carbamate has a molecular weight of 331.33 g/mol, XLogP of 2.35, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpyrazol-4-yl) N-(2-oxoethenyl)-N-(2-propan-2-yloxyphenoxy)carbamate is sourced from PubChem (CID 88738998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).