methyl-[(5-pyrazol-1-yl-3,4-dihydro-1H-isochromen-1-yl)methyl]carbamic acid

C15H17N3O3 — CID 137460694

IUPACmethyl-[(5-pyrazol-1-yl-3,4-dihydro-1H-isochromen-1-yl)methyl]carbamic acid
SMILESCN(CC1OCCc2c1cccc2-n1cccn1)C(=O)O
InChIInChI=1S/C15H17N3O3/c1-17(15(19)20)10-14-12-4-2-5-13(11(12)6-9-21-14)18-8-3-7-16-18/h2-5,7-8,14H,6,9-10H2,1H3,(H,19,20)
InChIKeyZIZMCBHGSGMDBP-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.10
Rot. Bonds3

About methyl-[(5-pyrazol-1-yl-3,4-dihydro-1H-isochromen-1-yl)methyl]carbamic acid

methyl-[(5-pyrazol-1-yl-3,4-dihydro-1H-isochromen-1-yl)methyl]carbamic acid (PubChem CID 137460694) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is methyl-[(5-pyrazol-1-yl-3,4-dihydro-1H-isochromen-1-yl)methyl]carbamic acid.

Molecular Properties

Compound Namemethyl-[(5-pyrazol-1-yl-3,4-dihydro-1H-isochromen-1-yl)methyl]carbamic acid
PubChem CID137460694
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Namemethyl-[(5-pyrazol-1-yl-3,4-dihydro-1H-isochromen-1-yl)methyl]carbamic acid
SMILESCN(CC1OCCc2c1cccc2-n1cccn1)C(=O)O
InChIInChI=1S/C15H17N3O3/c1-17(15(19)20)10-14-12-4-2-5-13(11(12)6-9-21-14)18-8-3-7-16-18/h2-5,7-8,14H,6,9-10H2,1H3,(H,19,20)
InChIKeyZIZMCBHGSGMDBP-UHFFFAOYSA-N
XLogP2.10
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl-[(5-pyrazol-1-yl-3,4-dihydro-1H-isochromen-1-yl)methyl]carbamic acid?
The IUPAC name of methyl-[(5-pyrazol-1-yl-3,4-dihydro-1H-isochromen-1-yl)methyl]carbamic acid (CID 137460694) is methyl-[(5-pyrazol-1-yl-3,4-dihydro-1H-isochromen-1-yl)methyl]carbamic acid.
What is the SMILES notation for methyl-[(5-pyrazol-1-yl-3,4-dihydro-1H-isochromen-1-yl)methyl]carbamic acid?
The canonical SMILES for methyl-[(5-pyrazol-1-yl-3,4-dihydro-1H-isochromen-1-yl)methyl]carbamic acid is CN(CC1OCCc2c1cccc2-n1cccn1)C(=O)O.
What is the InChIKey of methyl-[(5-pyrazol-1-yl-3,4-dihydro-1H-isochromen-1-yl)methyl]carbamic acid?
The InChIKey is ZIZMCBHGSGMDBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-17(15(19)20)10-14-12-4-2-5-13(11(12)6-9-21-14)18-8-3-7-16-18/h2-5,7-8,14H,6,9-10H2,1H3,(H,19,20).
What are the key properties of methyl-[(5-pyrazol-1-yl-3,4-dihydro-1H-isochromen-1-yl)methyl]carbamic acid?
methyl-[(5-pyrazol-1-yl-3,4-dihydro-1H-isochromen-1-yl)methyl]carbamic acid has a molecular weight of 287.32 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[(5-pyrazol-1-yl-3,4-dihydro-1H-isochromen-1-yl)methyl]carbamic acid is sourced from PubChem (CID 137460694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).