N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3-methoxy-N,1-dimethylpyrazole-4-carboxamide

C17H21N3O3 — CID 91626575

IUPACN-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3-methoxy-N,1-dimethylpyrazole-4-carboxamide
SMILESCOc1nn(C)cc1C(=O)N(C)CC1Cc2ccccc2CO1
InChIInChI=1S/C17H21N3O3/c1-19(17(21)15-10-20(2)18-16(15)22-3)9-14-8-12-6-4-5-7-13(12)11-23-14/h4-7,10,14H,8-9,11H2,1-3H3
InChIKeyPHPNYDMJSWVUPT-UHFFFAOYSA-N
MW315.37 g/mol
LogP1.64
Rot. Bonds4

About N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3-methoxy-N,1-dimethylpyrazole-4-carboxamide

N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3-methoxy-N,1-dimethylpyrazole-4-carboxamide (PubChem CID 91626575) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3-methoxy-N,1-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3-methoxy-N,1-dimethylpyrazole-4-carboxamide
PubChem CID91626575
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC NameN-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3-methoxy-N,1-dimethylpyrazole-4-carboxamide
SMILESCOc1nn(C)cc1C(=O)N(C)CC1Cc2ccccc2CO1
InChIInChI=1S/C17H21N3O3/c1-19(17(21)15-10-20(2)18-16(15)22-3)9-14-8-12-6-4-5-7-13(12)11-23-14/h4-7,10,14H,8-9,11H2,1-3H3
InChIKeyPHPNYDMJSWVUPT-UHFFFAOYSA-N
XLogP1.64
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3-methoxy-N,1-dimethylpyrazole-4-carboxamide?
The IUPAC name of N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3-methoxy-N,1-dimethylpyrazole-4-carboxamide (CID 91626575) is N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3-methoxy-N,1-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3-methoxy-N,1-dimethylpyrazole-4-carboxamide?
The canonical SMILES for N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3-methoxy-N,1-dimethylpyrazole-4-carboxamide is COc1nn(C)cc1C(=O)N(C)CC1Cc2ccccc2CO1.
What is the InChIKey of N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3-methoxy-N,1-dimethylpyrazole-4-carboxamide?
The InChIKey is PHPNYDMJSWVUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-19(17(21)15-10-20(2)18-16(15)22-3)9-14-8-12-6-4-5-7-13(12)11-23-14/h4-7,10,14H,8-9,11H2,1-3H3.
What are the key properties of N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3-methoxy-N,1-dimethylpyrazole-4-carboxamide?
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3-methoxy-N,1-dimethylpyrazole-4-carboxamide has a molecular weight of 315.37 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3-methoxy-N,1-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 91626575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).