(1-methylcyclopropyl)carbamic acid;oxolane;1-oxo-N-(1H-pyrazol-5-yl)-3,4-dihydroisochromene-3-carboxamide

C22H28N4O6 — CID 169143558

IUPAC(1-methylcyclopropyl)carbamic acid;oxolane;1-oxo-N-(1H-pyrazol-5-yl)-3,4-dihydroisochromene-3-carboxamide
SMILESC1CCOC1.CC1(NC(=O)O)CC1.O=C1OC(C(=O)Nc2ccn[nH]2)Cc2ccccc21
InChIInChI=1S/C13H11N3O3.C5H9NO2.C4H8O/c17-12(15-11-5-6-14-16-11)10-7-8-3-1-2-4-9(8)13(18)19-10;1-5(2-3-5)6-4(7)8;1-2-4-5-3-1/h1-6,10H,7H2,(H2,14,15,16,17);6H,2-3H2,1H3,(H,7,8);1-4H2
InChIKeyYQSPYOINYOCDMF-UHFFFAOYSA-N
MW444.49 g/mol
LogP2.73
Rot. Bonds3

About (1-methylcyclopropyl)carbamic acid;oxolane;1-oxo-N-(1H-pyrazol-5-yl)-3,4-dihydroisochromene-3-carboxamide

(1-methylcyclopropyl)carbamic acid;oxolane;1-oxo-N-(1H-pyrazol-5-yl)-3,4-dihydroisochromene-3-carboxamide (PubChem CID 169143558) has the molecular formula C22H28N4O6 and a molecular weight of 444.49 g/mol. Its IUPAC name is (1-methylcyclopropyl)carbamic acid;oxolane;1-oxo-N-(1H-pyrazol-5-yl)-3,4-dihydroisochromene-3-carboxamide.

Molecular Properties

Compound Name(1-methylcyclopropyl)carbamic acid;oxolane;1-oxo-N-(1H-pyrazol-5-yl)-3,4-dihydroisochromene-3-carboxamide
PubChem CID169143558
Molecular FormulaC22H28N4O6
Molecular Weight444.49 g/mol
Exact Mass444.20
IUPAC Name(1-methylcyclopropyl)carbamic acid;oxolane;1-oxo-N-(1H-pyrazol-5-yl)-3,4-dihydroisochromene-3-carboxamide
SMILESC1CCOC1.CC1(NC(=O)O)CC1.O=C1OC(C(=O)Nc2ccn[nH]2)Cc2ccccc21
InChIInChI=1S/C13H11N3O3.C5H9NO2.C4H8O/c17-12(15-11-5-6-14-16-11)10-7-8-3-1-2-4-9(8)13(18)19-10;1-5(2-3-5)6-4(7)8;1-2-4-5-3-1/h1-6,10H,7H2,(H2,14,15,16,17);6H,2-3H2,1H3,(H,7,8);1-4H2
InChIKeyYQSPYOINYOCDMF-UHFFFAOYSA-N
XLogP2.73
TPSA142.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 52.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopropyl)carbamic acid;oxolane;1-oxo-N-(1H-pyrazol-5-yl)-3,4-dihydroisochromene-3-carboxamide?
The IUPAC name of (1-methylcyclopropyl)carbamic acid;oxolane;1-oxo-N-(1H-pyrazol-5-yl)-3,4-dihydroisochromene-3-carboxamide (CID 169143558) is (1-methylcyclopropyl)carbamic acid;oxolane;1-oxo-N-(1H-pyrazol-5-yl)-3,4-dihydroisochromene-3-carboxamide.
What is the SMILES notation for (1-methylcyclopropyl)carbamic acid;oxolane;1-oxo-N-(1H-pyrazol-5-yl)-3,4-dihydroisochromene-3-carboxamide?
The canonical SMILES for (1-methylcyclopropyl)carbamic acid;oxolane;1-oxo-N-(1H-pyrazol-5-yl)-3,4-dihydroisochromene-3-carboxamide is C1CCOC1.CC1(NC(=O)O)CC1.O=C1OC(C(=O)Nc2ccn[nH]2)Cc2ccccc21.
What is the InChIKey of (1-methylcyclopropyl)carbamic acid;oxolane;1-oxo-N-(1H-pyrazol-5-yl)-3,4-dihydroisochromene-3-carboxamide?
The InChIKey is YQSPYOINYOCDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O3.C5H9NO2.C4H8O/c17-12(15-11-5-6-14-16-11)10-7-8-3-1-2-4-9(8)13(18)19-10;1-5(2-3-5)6-4(7)8;1-2-4-5-3-1/h1-6,10H,7H2,(H2,14,15,16,17);6H,2-3H2,1H3,(H,7,8);1-4H2.
What are the key properties of (1-methylcyclopropyl)carbamic acid;oxolane;1-oxo-N-(1H-pyrazol-5-yl)-3,4-dihydroisochromene-3-carboxamide?
(1-methylcyclopropyl)carbamic acid;oxolane;1-oxo-N-(1H-pyrazol-5-yl)-3,4-dihydroisochromene-3-carboxamide has a molecular weight of 444.49 g/mol, XLogP of 2.73, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclopropyl)carbamic acid;oxolane;1-oxo-N-(1H-pyrazol-5-yl)-3,4-dihydroisochromene-3-carboxamide is sourced from PubChem (CID 169143558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).