5-(2,5-dimethylpyrrol-1-yl)-1-methyl-N-[2-(pyrimidin-2-ylamino)ethyl]pyrazole-4-carboxamide

C17H21N7O — CID 126797463

IUPAC5-(2,5-dimethylpyrrol-1-yl)-1-methyl-N-[2-(pyrimidin-2-ylamino)ethyl]pyrazole-4-carboxamide
SMILESCc1ccc(C)n1-c1c(C(=O)NCCNc2ncccn2)cnn1C
InChIInChI=1S/C17H21N7O/c1-12-5-6-13(2)24(12)16-14(11-22-23(16)3)15(25)18-9-10-21-17-19-7-4-8-20-17/h4-8,11H,9-10H2,1-3H3,(H,18,25)(H,19,20,21)
InChIKeyXTZCPBUOULSLCL-UHFFFAOYSA-N
MW339.40 g/mol
LogP1.46
Rot. Bonds6

About 5-(2,5-dimethylpyrrol-1-yl)-1-methyl-N-[2-(pyrimidin-2-ylamino)ethyl]pyrazole-4-carboxamide

5-(2,5-dimethylpyrrol-1-yl)-1-methyl-N-[2-(pyrimidin-2-ylamino)ethyl]pyrazole-4-carboxamide (PubChem CID 126797463) has the molecular formula C17H21N7O and a molecular weight of 339.40 g/mol. Its IUPAC name is 5-(2,5-dimethylpyrrol-1-yl)-1-methyl-N-[2-(pyrimidin-2-ylamino)ethyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-(2,5-dimethylpyrrol-1-yl)-1-methyl-N-[2-(pyrimidin-2-ylamino)ethyl]pyrazole-4-carboxamide
PubChem CID126797463
Molecular FormulaC17H21N7O
Molecular Weight339.40 g/mol
Exact Mass339.18
IUPAC Name5-(2,5-dimethylpyrrol-1-yl)-1-methyl-N-[2-(pyrimidin-2-ylamino)ethyl]pyrazole-4-carboxamide
SMILESCc1ccc(C)n1-c1c(C(=O)NCCNc2ncccn2)cnn1C
InChIInChI=1S/C17H21N7O/c1-12-5-6-13(2)24(12)16-14(11-22-23(16)3)15(25)18-9-10-21-17-19-7-4-8-20-17/h4-8,11H,9-10H2,1-3H3,(H,18,25)(H,19,20,21)
InChIKeyXTZCPBUOULSLCL-UHFFFAOYSA-N
XLogP1.46
TPSA89.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dimethylpyrrol-1-yl)-1-methyl-N-[2-(pyrimidin-2-ylamino)ethyl]pyrazole-4-carboxamide?
The IUPAC name of 5-(2,5-dimethylpyrrol-1-yl)-1-methyl-N-[2-(pyrimidin-2-ylamino)ethyl]pyrazole-4-carboxamide (CID 126797463) is 5-(2,5-dimethylpyrrol-1-yl)-1-methyl-N-[2-(pyrimidin-2-ylamino)ethyl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-(2,5-dimethylpyrrol-1-yl)-1-methyl-N-[2-(pyrimidin-2-ylamino)ethyl]pyrazole-4-carboxamide?
The canonical SMILES for 5-(2,5-dimethylpyrrol-1-yl)-1-methyl-N-[2-(pyrimidin-2-ylamino)ethyl]pyrazole-4-carboxamide is Cc1ccc(C)n1-c1c(C(=O)NCCNc2ncccn2)cnn1C.
What is the InChIKey of 5-(2,5-dimethylpyrrol-1-yl)-1-methyl-N-[2-(pyrimidin-2-ylamino)ethyl]pyrazole-4-carboxamide?
The InChIKey is XTZCPBUOULSLCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7O/c1-12-5-6-13(2)24(12)16-14(11-22-23(16)3)15(25)18-9-10-21-17-19-7-4-8-20-17/h4-8,11H,9-10H2,1-3H3,(H,18,25)(H,19,20,21).
What are the key properties of 5-(2,5-dimethylpyrrol-1-yl)-1-methyl-N-[2-(pyrimidin-2-ylamino)ethyl]pyrazole-4-carboxamide?
5-(2,5-dimethylpyrrol-1-yl)-1-methyl-N-[2-(pyrimidin-2-ylamino)ethyl]pyrazole-4-carboxamide has a molecular weight of 339.40 g/mol, XLogP of 1.46, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dimethylpyrrol-1-yl)-1-methyl-N-[2-(pyrimidin-2-ylamino)ethyl]pyrazole-4-carboxamide is sourced from PubChem (CID 126797463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).