1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-(2-phenylethyl)pyrazole-4-carboxamide

C26H23N5O3 — CID 42430014

IUPAC1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-(2-phenylethyl)pyrazole-4-carboxamide
SMILESO=C(NCCc1ccccc1)c1cnn(-c2nccc(-c3ccc4c(c3)OCO4)n2)c1C1CC1
InChIInChI=1S/C26H23N5O3/c32-25(27-12-10-17-4-2-1-3-5-17)20-15-29-31(24(20)18-6-7-18)26-28-13-11-21(30-26)19-8-9-22-23(14-19)34-16-33-22/h1-5,8-9,11,13-15,18H,6-7,10,12,16H2,(H,27,32)
InChIKeyAUCFHBJKHKHCJS-UHFFFAOYSA-N
MW453.50 g/mol
LogP3.91
Rot. Bonds7

About 1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-(2-phenylethyl)pyrazole-4-carboxamide

1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-(2-phenylethyl)pyrazole-4-carboxamide (PubChem CID 42430014) has the molecular formula C26H23N5O3 and a molecular weight of 453.50 g/mol. Its IUPAC name is 1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-(2-phenylethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-(2-phenylethyl)pyrazole-4-carboxamide
PubChem CID42430014
Molecular FormulaC26H23N5O3
Molecular Weight453.50 g/mol
Exact Mass453.18
IUPAC Name1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-(2-phenylethyl)pyrazole-4-carboxamide
SMILESO=C(NCCc1ccccc1)c1cnn(-c2nccc(-c3ccc4c(c3)OCO4)n2)c1C1CC1
InChIInChI=1S/C26H23N5O3/c32-25(27-12-10-17-4-2-1-3-5-17)20-15-29-31(24(20)18-6-7-18)26-28-13-11-21(30-26)19-8-9-22-23(14-19)34-16-33-22/h1-5,8-9,11,13-15,18H,6-7,10,12,16H2,(H,27,32)
InChIKeyAUCFHBJKHKHCJS-UHFFFAOYSA-N
XLogP3.91
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-(2-phenylethyl)pyrazole-4-carboxamide with MolForge

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Related Compounds

1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-(2-thiophen-2-ylethyl)pyrazole-4-carboxamide
CID 26360751
1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropylpyrazole-4-carboxylic acid
CID 118760201
1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-[(3-methoxyphenyl)methyl]-N-methylpyrazole-4-carboxamide
CID 42397350
5-cyclopropyl-N-(2-methoxyethyl)-1-[4-(3-methoxyphenyl)pyrimidin-2-yl]pyrazole-4-carboxamide
CID 26350870
5-cyclopropyl-1-[4-(furan-2-yl)pyrimidin-2-yl]-N-(2-pyridin-2-ylethyl)pyrazole-4-carboxamide
CID 25326947
5-cyclopropyl-N-(2-methoxyethyl)-1-[4-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl]pyrazole-4-carboxamide
CID 42247667
5-cyclopropyl-N-(3-pyridin-4-ylpropyl)-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide
CID 25295869
5-cyclopropyl-1-[4-(3-methoxyphenyl)pyrimidin-2-yl]-N-(pyridin-2-ylmethyl)pyrazole-4-carboxamide
CID 42171058
5-cyclopropyl-1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-N-(2-pyridin-2-ylethyl)pyrazole-4-carboxamide
CID 42480683
5-cyclopropyl-1-[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]-N-[(4-methoxyphenyl)methyl]pyrazole-4-carboxamide
CID 42430643
1-[4-(furan-2-yl)pyrimidin-2-yl]-5-methyl-N-(2-phenylethyl)pyrazole-4-carboxamide
CID 26320964
5-cyclopropyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-1-[4-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl]pyrazole-4-carboxamide
CID 166621779

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-(2-phenylethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-(2-phenylethyl)pyrazole-4-carboxamide (CID 42430014) is 1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-(2-phenylethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-(2-phenylethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-(2-phenylethyl)pyrazole-4-carboxamide is O=C(NCCc1ccccc1)c1cnn(-c2nccc(-c3ccc4c(c3)OCO4)n2)c1C1CC1.
What is the InChIKey of 1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-(2-phenylethyl)pyrazole-4-carboxamide?
The InChIKey is AUCFHBJKHKHCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O3/c32-25(27-12-10-17-4-2-1-3-5-17)20-15-29-31(24(20)18-6-7-18)26-28-13-11-21(30-26)19-8-9-22-23(14-19)34-16-33-22/h1-5,8-9,11,13-15,18H,6-7,10,12,16H2,(H,27,32).
What are the key properties of 1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-(2-phenylethyl)pyrazole-4-carboxamide?
1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-(2-phenylethyl)pyrazole-4-carboxamide has a molecular weight of 453.50 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-(2-phenylethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 42430014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).