N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide

C20H21N3O3S — CID 72874195

IUPACN-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide
SMILESCOc1ccc2c(c1)OCC(CNC(=O)c1cc(-c3ccc(C)s3)[nH]n1)C2
InChIInChI=1S/C20H21N3O3S/c1-12-3-6-19(27-12)16-9-17(23-22-16)20(24)21-10-13-7-14-4-5-15(25-2)8-18(14)26-11-13/h3-6,8-9,13H,7,10-11H2,1-2H3,(H,21,24)(H,22,23)
InChIKeyLLIZAWMEVVRLLM-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.44
Rot. Bonds5

About N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide

N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide (PubChem CID 72874195) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide
PubChem CID72874195
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC NameN-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide
SMILESCOc1ccc2c(c1)OCC(CNC(=O)c1cc(-c3ccc(C)s3)[nH]n1)C2
InChIInChI=1S/C20H21N3O3S/c1-12-3-6-19(27-12)16-9-17(23-22-16)20(24)21-10-13-7-14-4-5-15(25-2)8-18(14)26-11-13/h3-6,8-9,13H,7,10-11H2,1-2H3,(H,21,24)(H,22,23)
InChIKeyLLIZAWMEVVRLLM-UHFFFAOYSA-N
XLogP3.44
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide (CID 72874195) is N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide is COc1ccc2c(c1)OCC(CNC(=O)c1cc(-c3ccc(C)s3)[nH]n1)C2.
What is the InChIKey of N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide?
The InChIKey is LLIZAWMEVVRLLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-12-3-6-19(27-12)16-9-17(23-22-16)20(24)21-10-13-7-14-4-5-15(25-2)8-18(14)26-11-13/h3-6,8-9,13H,7,10-11H2,1-2H3,(H,21,24)(H,22,23).
What are the key properties of N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide?
N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide has a molecular weight of 383.47 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 72874195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).