1-[4-(furan-2-yl)pyrimidin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]-5-methylpyrazole-4-carboxamide

C22H21N5O3 — CID 42272873

IUPAC1-[4-(furan-2-yl)pyrimidin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]-5-methylpyrazole-4-carboxamide
SMILESCOc1ccc(CCNC(=O)c2cnn(-c3nccc(-c4ccco4)n3)c2C)cc1
InChIInChI=1S/C22H21N5O3/c1-15-18(21(28)23-11-9-16-5-7-17(29-2)8-6-16)14-25-27(15)22-24-12-10-19(26-22)20-4-3-13-30-20/h3-8,10,12-14H,9,11H2,1-2H3,(H,23,28)
InChIKeyODRKQGMDNWSZOU-UHFFFAOYSA-N
MW403.44 g/mol
LogP3.21
Rot. Bonds7

About 1-[4-(furan-2-yl)pyrimidin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]-5-methylpyrazole-4-carboxamide

1-[4-(furan-2-yl)pyrimidin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]-5-methylpyrazole-4-carboxamide (PubChem CID 42272873) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is 1-[4-(furan-2-yl)pyrimidin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]-5-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(furan-2-yl)pyrimidin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]-5-methylpyrazole-4-carboxamide
PubChem CID42272873
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC Name1-[4-(furan-2-yl)pyrimidin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]-5-methylpyrazole-4-carboxamide
SMILESCOc1ccc(CCNC(=O)c2cnn(-c3nccc(-c4ccco4)n3)c2C)cc1
InChIInChI=1S/C22H21N5O3/c1-15-18(21(28)23-11-9-16-5-7-17(29-2)8-6-16)14-25-27(15)22-24-12-10-19(26-22)20-4-3-13-30-20/h3-8,10,12-14H,9,11H2,1-2H3,(H,23,28)
InChIKeyODRKQGMDNWSZOU-UHFFFAOYSA-N
XLogP3.21
TPSA95.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(furan-2-yl)pyrimidin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]-5-methylpyrazole-4-carboxamide?
The IUPAC name of 1-[4-(furan-2-yl)pyrimidin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]-5-methylpyrazole-4-carboxamide (CID 42272873) is 1-[4-(furan-2-yl)pyrimidin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]-5-methylpyrazole-4-carboxamide.
What is the SMILES notation for 1-[4-(furan-2-yl)pyrimidin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]-5-methylpyrazole-4-carboxamide?
The canonical SMILES for 1-[4-(furan-2-yl)pyrimidin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]-5-methylpyrazole-4-carboxamide is COc1ccc(CCNC(=O)c2cnn(-c3nccc(-c4ccco4)n3)c2C)cc1.
What is the InChIKey of 1-[4-(furan-2-yl)pyrimidin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]-5-methylpyrazole-4-carboxamide?
The InChIKey is ODRKQGMDNWSZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3/c1-15-18(21(28)23-11-9-16-5-7-17(29-2)8-6-16)14-25-27(15)22-24-12-10-19(26-22)20-4-3-13-30-20/h3-8,10,12-14H,9,11H2,1-2H3,(H,23,28).
What are the key properties of 1-[4-(furan-2-yl)pyrimidin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]-5-methylpyrazole-4-carboxamide?
1-[4-(furan-2-yl)pyrimidin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]-5-methylpyrazole-4-carboxamide has a molecular weight of 403.44 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(furan-2-yl)pyrimidin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]-5-methylpyrazole-4-carboxamide is sourced from PubChem (CID 42272873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).