2-[3-(3,4-dihydro-1H-isochromene-1-carbonylamino)pyrazol-1-yl]acetic acid

C15H15N3O4 — CID 119994966

IUPAC2-[3-(3,4-dihydro-1H-isochromene-1-carbonylamino)pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1ccc(NC(=O)C2OCCc3ccccc32)n1
InChIInChI=1S/C15H15N3O4/c19-13(20)9-18-7-5-12(17-18)16-15(21)14-11-4-2-1-3-10(11)6-8-22-14/h1-5,7,14H,6,8-9H2,(H,19,20)(H,16,17,21)
InChIKeyJUEKCMKMSRNKMX-UHFFFAOYSA-N
MW301.30 g/mol
LogP1.22
Rot. Bonds4

About 2-[3-(3,4-dihydro-1H-isochromene-1-carbonylamino)pyrazol-1-yl]acetic acid

2-[3-(3,4-dihydro-1H-isochromene-1-carbonylamino)pyrazol-1-yl]acetic acid (PubChem CID 119994966) has the molecular formula C15H15N3O4 and a molecular weight of 301.30 g/mol. Its IUPAC name is 2-[3-(3,4-dihydro-1H-isochromene-1-carbonylamino)pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(3,4-dihydro-1H-isochromene-1-carbonylamino)pyrazol-1-yl]acetic acid
PubChem CID119994966
Molecular FormulaC15H15N3O4
Molecular Weight301.30 g/mol
Exact Mass301.11
IUPAC Name2-[3-(3,4-dihydro-1H-isochromene-1-carbonylamino)pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1ccc(NC(=O)C2OCCc3ccccc32)n1
InChIInChI=1S/C15H15N3O4/c19-13(20)9-18-7-5-12(17-18)16-15(21)14-11-4-2-1-3-10(11)6-8-22-14/h1-5,7,14H,6,8-9H2,(H,19,20)(H,16,17,21)
InChIKeyJUEKCMKMSRNKMX-UHFFFAOYSA-N
XLogP1.22
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-phenyl-3,4-dihydro-1H-isochromene-1-carboxamide
CID 44718206
2-[3-(2,3-dihydro-1-benzofuran-2-carbonylamino)pyrazol-1-yl]acetic acid
CID 119231000
N-(6-chloro-2-pyridinyl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 115752894
(1R)-N-(4-phenyl-1,2,4-triazol-3-yl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 97336647
3-[4-(3,4-dihydro-1H-isochromene-1-carbonylamino)phenyl]propanoic acid
CID 119994982
N-(2-chloro-3-pyridinyl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 103829352
2-[3-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)pyrazol-1-yl]acetic acid
CID 119230778
(1R)-N-benzyl-3,4-dihydro-1H-isochromene-1-carboxamide
CID 7343697
2-[3-[[(1S,2S)-2-(2,3-dichlorophenyl)cyclopropanecarbonyl]amino]pyrazol-1-yl]acetic acid
CID 124570042
2-[3-(thiane-4-carbonylamino)pyrazol-1-yl]acetic acid
CID 120524678
N-(2-aminophenyl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 60983878
2-[3-(2,3-dihydro-1,4-benzoxathiine-2-carbonylamino)pyrazol-1-yl]acetic acid
CID 119230953

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dihydro-1H-isochromene-1-carbonylamino)pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[3-(3,4-dihydro-1H-isochromene-1-carbonylamino)pyrazol-1-yl]acetic acid (CID 119994966) is 2-[3-(3,4-dihydro-1H-isochromene-1-carbonylamino)pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(3,4-dihydro-1H-isochromene-1-carbonylamino)pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-(3,4-dihydro-1H-isochromene-1-carbonylamino)pyrazol-1-yl]acetic acid is O=C(O)Cn1ccc(NC(=O)C2OCCc3ccccc32)n1.
What is the InChIKey of 2-[3-(3,4-dihydro-1H-isochromene-1-carbonylamino)pyrazol-1-yl]acetic acid?
The InChIKey is JUEKCMKMSRNKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O4/c19-13(20)9-18-7-5-12(17-18)16-15(21)14-11-4-2-1-3-10(11)6-8-22-14/h1-5,7,14H,6,8-9H2,(H,19,20)(H,16,17,21).
What are the key properties of 2-[3-(3,4-dihydro-1H-isochromene-1-carbonylamino)pyrazol-1-yl]acetic acid?
2-[3-(3,4-dihydro-1H-isochromene-1-carbonylamino)pyrazol-1-yl]acetic acid has a molecular weight of 301.30 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dihydro-1H-isochromene-1-carbonylamino)pyrazol-1-yl]acetic acid is sourced from PubChem (CID 119994966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).