methyl 5-[(3,4-difluorophenyl)methylcarbamoyl]-3-iodopyrazolo[1,5-a]pyrimidine-7-carboxylate

C16H11F2IN4O3 — CID 58916611

IUPACmethyl 5-[(3,4-difluorophenyl)methylcarbamoyl]-3-iodopyrazolo[1,5-a]pyrimidine-7-carboxylate
SMILESCOC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)nc2c(I)cnn12
InChIInChI=1S/C16H11F2IN4O3/c1-26-16(25)13-5-12(22-14-11(19)7-21-23(13)14)15(24)20-6-8-2-3-9(17)10(18)4-8/h2-5,7H,6H2,1H3,(H,20,24)
InChIKeyDMIGEJNZWIWSRE-UHFFFAOYSA-N
MW472.19 g/mol
LogP2.33
Rot. Bonds4

About methyl 5-[(3,4-difluorophenyl)methylcarbamoyl]-3-iodopyrazolo[1,5-a]pyrimidine-7-carboxylate

methyl 5-[(3,4-difluorophenyl)methylcarbamoyl]-3-iodopyrazolo[1,5-a]pyrimidine-7-carboxylate (PubChem CID 58916611) has the molecular formula C16H11F2IN4O3 and a molecular weight of 472.19 g/mol. Its IUPAC name is methyl 5-[(3,4-difluorophenyl)methylcarbamoyl]-3-iodopyrazolo[1,5-a]pyrimidine-7-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(3,4-difluorophenyl)methylcarbamoyl]-3-iodopyrazolo[1,5-a]pyrimidine-7-carboxylate
PubChem CID58916611
Molecular FormulaC16H11F2IN4O3
Molecular Weight472.19 g/mol
Exact Mass471.98
IUPAC Namemethyl 5-[(3,4-difluorophenyl)methylcarbamoyl]-3-iodopyrazolo[1,5-a]pyrimidine-7-carboxylate
SMILESCOC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)nc2c(I)cnn12
InChIInChI=1S/C16H11F2IN4O3/c1-26-16(25)13-5-12(22-14-11(19)7-21-23(13)14)15(24)20-6-8-2-3-9(17)10(18)4-8/h2-5,7H,6H2,1H3,(H,20,24)
InChIKeyDMIGEJNZWIWSRE-UHFFFAOYSA-N
XLogP2.33
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.19
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3,4-difluorophenyl)methylcarbamoyl]-3-iodopyrazolo[1,5-a]pyrimidine-7-carboxylate?
The IUPAC name of methyl 5-[(3,4-difluorophenyl)methylcarbamoyl]-3-iodopyrazolo[1,5-a]pyrimidine-7-carboxylate (CID 58916611) is methyl 5-[(3,4-difluorophenyl)methylcarbamoyl]-3-iodopyrazolo[1,5-a]pyrimidine-7-carboxylate.
What is the SMILES notation for methyl 5-[(3,4-difluorophenyl)methylcarbamoyl]-3-iodopyrazolo[1,5-a]pyrimidine-7-carboxylate?
The canonical SMILES for methyl 5-[(3,4-difluorophenyl)methylcarbamoyl]-3-iodopyrazolo[1,5-a]pyrimidine-7-carboxylate is COC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)nc2c(I)cnn12.
What is the InChIKey of methyl 5-[(3,4-difluorophenyl)methylcarbamoyl]-3-iodopyrazolo[1,5-a]pyrimidine-7-carboxylate?
The InChIKey is DMIGEJNZWIWSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F2IN4O3/c1-26-16(25)13-5-12(22-14-11(19)7-21-23(13)14)15(24)20-6-8-2-3-9(17)10(18)4-8/h2-5,7H,6H2,1H3,(H,20,24).
What are the key properties of methyl 5-[(3,4-difluorophenyl)methylcarbamoyl]-3-iodopyrazolo[1,5-a]pyrimidine-7-carboxylate?
methyl 5-[(3,4-difluorophenyl)methylcarbamoyl]-3-iodopyrazolo[1,5-a]pyrimidine-7-carboxylate has a molecular weight of 472.19 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3,4-difluorophenyl)methylcarbamoyl]-3-iodopyrazolo[1,5-a]pyrimidine-7-carboxylate is sourced from PubChem (CID 58916611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).