1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-(2-hydroxy-2-phenylethyl)-N,5-dimethylpyrazole-4-carboxamide

C24H25N5O2S — CID 45165677

IUPAC1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-(2-hydroxy-2-phenylethyl)-N,5-dimethylpyrazole-4-carboxamide
SMILESCc1cc(-c2ccnc(-n3ncc(C(=O)N(C)CC(O)c4ccccc4)c3C)n2)c(C)s1
InChIInChI=1S/C24H25N5O2S/c1-15-12-19(17(3)32-15)21-10-11-25-24(27-21)29-16(2)20(13-26-29)23(31)28(4)14-22(30)18-8-6-5-7-9-18/h5-13,22,30H,14H2,1-4H3
InChIKeyXOGSEQSUQUCPAQ-UHFFFAOYSA-N
MW447.56 g/mol
LogP4.12
Rot. Bonds6

About 1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-(2-hydroxy-2-phenylethyl)-N,5-dimethylpyrazole-4-carboxamide

1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-(2-hydroxy-2-phenylethyl)-N,5-dimethylpyrazole-4-carboxamide (PubChem CID 45165677) has the molecular formula C24H25N5O2S and a molecular weight of 447.56 g/mol. Its IUPAC name is 1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-(2-hydroxy-2-phenylethyl)-N,5-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-(2-hydroxy-2-phenylethyl)-N,5-dimethylpyrazole-4-carboxamide
PubChem CID45165677
Molecular FormulaC24H25N5O2S
Molecular Weight447.56 g/mol
Exact Mass447.17
IUPAC Name1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-(2-hydroxy-2-phenylethyl)-N,5-dimethylpyrazole-4-carboxamide
SMILESCc1cc(-c2ccnc(-n3ncc(C(=O)N(C)CC(O)c4ccccc4)c3C)n2)c(C)s1
InChIInChI=1S/C24H25N5O2S/c1-15-12-19(17(3)32-15)21-10-11-25-24(27-21)29-16(2)20(13-26-29)23(31)28(4)14-22(30)18-8-6-5-7-9-18/h5-13,22,30H,14H2,1-4H3
InChIKeyXOGSEQSUQUCPAQ-UHFFFAOYSA-N
XLogP4.12
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-(2-hydroxy-2-phenylethyl)-N,5-dimethylpyrazole-4-carboxamide?
The IUPAC name of 1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-(2-hydroxy-2-phenylethyl)-N,5-dimethylpyrazole-4-carboxamide (CID 45165677) is 1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-(2-hydroxy-2-phenylethyl)-N,5-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for 1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-(2-hydroxy-2-phenylethyl)-N,5-dimethylpyrazole-4-carboxamide?
The canonical SMILES for 1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-(2-hydroxy-2-phenylethyl)-N,5-dimethylpyrazole-4-carboxamide is Cc1cc(-c2ccnc(-n3ncc(C(=O)N(C)CC(O)c4ccccc4)c3C)n2)c(C)s1.
What is the InChIKey of 1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-(2-hydroxy-2-phenylethyl)-N,5-dimethylpyrazole-4-carboxamide?
The InChIKey is XOGSEQSUQUCPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O2S/c1-15-12-19(17(3)32-15)21-10-11-25-24(27-21)29-16(2)20(13-26-29)23(31)28(4)14-22(30)18-8-6-5-7-9-18/h5-13,22,30H,14H2,1-4H3.
What are the key properties of 1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-(2-hydroxy-2-phenylethyl)-N,5-dimethylpyrazole-4-carboxamide?
1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-(2-hydroxy-2-phenylethyl)-N,5-dimethylpyrazole-4-carboxamide has a molecular weight of 447.56 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-(2-hydroxy-2-phenylethyl)-N,5-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 45165677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).