iodomethyl 3-[[5-methyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carbonyl]amino]propanoate

C18H18IN5O3S — CID 126711757

IUPACiodomethyl 3-[[5-methyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carbonyl]amino]propanoate
SMILESCc1cnc(-n2ncc(C(=O)NCCC(=O)OCI)c2C)nc1-c1cccs1
InChIInChI=1S/C18H18IN5O3S/c1-11-8-21-18(23-16(11)14-4-3-7-28-14)24-12(2)13(9-22-24)17(26)20-6-5-15(25)27-10-19/h3-4,7-9H,5-6,10H2,1-2H3,(H,20,26)
InChIKeyVOUSAEHYTRKRMC-UHFFFAOYSA-N
MW511.35 g/mol
LogP3.06
Rot. Bonds7

About iodomethyl 3-[[5-methyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carbonyl]amino]propanoate

iodomethyl 3-[[5-methyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carbonyl]amino]propanoate (PubChem CID 126711757) has the molecular formula C18H18IN5O3S and a molecular weight of 511.35 g/mol. Its IUPAC name is iodomethyl 3-[[5-methyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carbonyl]amino]propanoate.

Molecular Properties

Compound Nameiodomethyl 3-[[5-methyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carbonyl]amino]propanoate
PubChem CID126711757
Molecular FormulaC18H18IN5O3S
Molecular Weight511.35 g/mol
Exact Mass511.02
IUPAC Nameiodomethyl 3-[[5-methyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carbonyl]amino]propanoate
SMILESCc1cnc(-n2ncc(C(=O)NCCC(=O)OCI)c2C)nc1-c1cccs1
InChIInChI=1S/C18H18IN5O3S/c1-11-8-21-18(23-16(11)14-4-3-7-28-14)24-12(2)13(9-22-24)17(26)20-6-5-15(25)27-10-19/h3-4,7-9H,5-6,10H2,1-2H3,(H,20,26)
InChIKeyVOUSAEHYTRKRMC-UHFFFAOYSA-N
XLogP3.06
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.35
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of iodomethyl 3-[[5-methyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carbonyl]amino]propanoate?
The IUPAC name of iodomethyl 3-[[5-methyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carbonyl]amino]propanoate (CID 126711757) is iodomethyl 3-[[5-methyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carbonyl]amino]propanoate.
What is the SMILES notation for iodomethyl 3-[[5-methyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carbonyl]amino]propanoate?
The canonical SMILES for iodomethyl 3-[[5-methyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carbonyl]amino]propanoate is Cc1cnc(-n2ncc(C(=O)NCCC(=O)OCI)c2C)nc1-c1cccs1.
What is the InChIKey of iodomethyl 3-[[5-methyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carbonyl]amino]propanoate?
The InChIKey is VOUSAEHYTRKRMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18IN5O3S/c1-11-8-21-18(23-16(11)14-4-3-7-28-14)24-12(2)13(9-22-24)17(26)20-6-5-15(25)27-10-19/h3-4,7-9H,5-6,10H2,1-2H3,(H,20,26).
What are the key properties of iodomethyl 3-[[5-methyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carbonyl]amino]propanoate?
iodomethyl 3-[[5-methyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carbonyl]amino]propanoate has a molecular weight of 511.35 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for iodomethyl 3-[[5-methyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carbonyl]amino]propanoate is sourced from PubChem (CID 126711757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).