N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-methyl-2,3-dihydrochromene-4-carboxamide

C18H23N3O2 — CID 136565374

IUPACN-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-methyl-2,3-dihydrochromene-4-carboxamide
SMILESCc1n[nH]c(C)c1CCNC(=O)C1(C)CCOc2ccccc21
InChIInChI=1S/C18H23N3O2/c1-12-14(13(2)21-20-12)8-10-19-17(22)18(3)9-11-23-16-7-5-4-6-15(16)18/h4-7H,8-11H2,1-3H3,(H,19,22)(H,20,21)
InChIKeyZIJRKMUOUXFJOG-UHFFFAOYSA-N
MW313.40 g/mol
LogP2.43
Rot. Bonds4

About N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-methyl-2,3-dihydrochromene-4-carboxamide

N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-methyl-2,3-dihydrochromene-4-carboxamide (PubChem CID 136565374) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-methyl-2,3-dihydrochromene-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-methyl-2,3-dihydrochromene-4-carboxamide
PubChem CID136565374
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC NameN-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-methyl-2,3-dihydrochromene-4-carboxamide
SMILESCc1n[nH]c(C)c1CCNC(=O)C1(C)CCOc2ccccc21
InChIInChI=1S/C18H23N3O2/c1-12-14(13(2)21-20-12)8-10-19-17(22)18(3)9-11-23-16-7-5-4-6-15(16)18/h4-7H,8-11H2,1-3H3,(H,19,22)(H,20,21)
InChIKeyZIJRKMUOUXFJOG-UHFFFAOYSA-N
XLogP2.43
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-methyl-2,3-dihydrochromene-4-carboxamide?
The IUPAC name of N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-methyl-2,3-dihydrochromene-4-carboxamide (CID 136565374) is N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-methyl-2,3-dihydrochromene-4-carboxamide.
What is the SMILES notation for N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-methyl-2,3-dihydrochromene-4-carboxamide?
The canonical SMILES for N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-methyl-2,3-dihydrochromene-4-carboxamide is Cc1n[nH]c(C)c1CCNC(=O)C1(C)CCOc2ccccc21.
What is the InChIKey of N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-methyl-2,3-dihydrochromene-4-carboxamide?
The InChIKey is ZIJRKMUOUXFJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-12-14(13(2)21-20-12)8-10-19-17(22)18(3)9-11-23-16-7-5-4-6-15(16)18/h4-7H,8-11H2,1-3H3,(H,19,22)(H,20,21).
What are the key properties of N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-methyl-2,3-dihydrochromene-4-carboxamide?
N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-methyl-2,3-dihydrochromene-4-carboxamide has a molecular weight of 313.40 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-methyl-2,3-dihydrochromene-4-carboxamide is sourced from PubChem (CID 136565374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).