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

C24H21N5O3S — CID 26360751

IUPAC1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-(2-thiophen-2-ylethyl)pyrazole-4-carboxamide
SMILESO=C(NCCc1cccs1)c1cnn(-c2nccc(-c3ccc4c(c3)OCO4)n2)c1C1CC1
InChIInChI=1S/C24H21N5O3S/c30-23(25-9-7-17-2-1-11-33-17)18-13-27-29(22(18)15-3-4-15)24-26-10-8-19(28-24)16-5-6-20-21(12-16)32-14-31-20/h1-2,5-6,8,10-13,15H,3-4,7,9,14H2,(H,25,30)
InChIKeyXTOIFNWIYAKBTE-UHFFFAOYSA-N
MW459.53 g/mol
LogP3.97
Rot. Bonds7

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

1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-(2-thiophen-2-ylethyl)pyrazole-4-carboxamide (PubChem CID 26360751) has the molecular formula C24H21N5O3S and a molecular weight of 459.53 g/mol. Its IUPAC name is 1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-(2-thiophen-2-ylethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-(2-thiophen-2-ylethyl)pyrazole-4-carboxamide
PubChem CID26360751
Molecular FormulaC24H21N5O3S
Molecular Weight459.53 g/mol
Exact Mass459.14
IUPAC Name1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-(2-thiophen-2-ylethyl)pyrazole-4-carboxamide
SMILESO=C(NCCc1cccs1)c1cnn(-c2nccc(-c3ccc4c(c3)OCO4)n2)c1C1CC1
InChIInChI=1S/C24H21N5O3S/c30-23(25-9-7-17-2-1-11-33-17)18-13-27-29(22(18)15-3-4-15)24-26-10-8-19(28-24)16-5-6-20-21(12-16)32-14-31-20/h1-2,5-6,8,10-13,15H,3-4,7,9,14H2,(H,25,30)
InChIKeyXTOIFNWIYAKBTE-UHFFFAOYSA-N
XLogP3.97
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-(2-phenylethyl)pyrazole-4-carboxamide
CID 42430014
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-(3-pyridin-4-ylpropyl)-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide
CID 25295869
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-1-[4-(3-methoxyphenyl)pyrimidin-2-yl]-N-(pyridin-2-ylmethyl)pyrazole-4-carboxamide
CID 42171058
[1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-(furan-2-yl)pyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 29182596
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
N-[2-(1,3-benzodioxol-5-yl)ethyl]-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 39945191

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-(2-thiophen-2-ylethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-(2-thiophen-2-ylethyl)pyrazole-4-carboxamide (CID 26360751) is 1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-(2-thiophen-2-ylethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-(2-thiophen-2-ylethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-(2-thiophen-2-ylethyl)pyrazole-4-carboxamide is O=C(NCCc1cccs1)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-thiophen-2-ylethyl)pyrazole-4-carboxamide?
The InChIKey is XTOIFNWIYAKBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O3S/c30-23(25-9-7-17-2-1-11-33-17)18-13-27-29(22(18)15-3-4-15)24-26-10-8-19(28-24)16-5-6-20-21(12-16)32-14-31-20/h1-2,5-6,8,10-13,15H,3-4,7,9,14H2,(H,25,30).
What are the key properties of 1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-(2-thiophen-2-ylethyl)pyrazole-4-carboxamide?
1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-(2-thiophen-2-ylethyl)pyrazole-4-carboxamide has a molecular weight of 459.53 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 8 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-thiophen-2-ylethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 26360751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).