[5-(hydroxymethyl)-3-iodo-2-methylpyrazolo[1,5-a]pyrimidin-7-yl] N-[[3-(1-methylimidazol-2-yl)phenyl]methyl]carbamate

C20H19IN6O3 — CID 139329935

IUPAC[5-(hydroxymethyl)-3-iodo-2-methylpyrazolo[1,5-a]pyrimidin-7-yl] N-[[3-(1-methylimidazol-2-yl)phenyl]methyl]carbamate
SMILESCc1nn2c(OC(=O)NCc3cccc(-c4nccn4C)c3)cc(CO)nc2c1I
InChIInChI=1S/C20H19IN6O3/c1-12-17(21)19-24-15(11-28)9-16(27(19)25-12)30-20(29)23-10-13-4-3-5-14(8-13)18-22-6-7-26(18)2/h3-9,28H,10-11H2,1-2H3,(H,23,29)
InChIKeyFBUBDEJZRDBZEO-UHFFFAOYSA-N
MW518.32 g/mol
LogP2.82
Rot. Bonds5

About [5-(hydroxymethyl)-3-iodo-2-methylpyrazolo[1,5-a]pyrimidin-7-yl] N-[[3-(1-methylimidazol-2-yl)phenyl]methyl]carbamate

[5-(hydroxymethyl)-3-iodo-2-methylpyrazolo[1,5-a]pyrimidin-7-yl] N-[[3-(1-methylimidazol-2-yl)phenyl]methyl]carbamate (PubChem CID 139329935) has the molecular formula C20H19IN6O3 and a molecular weight of 518.32 g/mol. Its IUPAC name is [5-(hydroxymethyl)-3-iodo-2-methylpyrazolo[1,5-a]pyrimidin-7-yl] N-[[3-(1-methylimidazol-2-yl)phenyl]methyl]carbamate.

Molecular Properties

Compound Name[5-(hydroxymethyl)-3-iodo-2-methylpyrazolo[1,5-a]pyrimidin-7-yl] N-[[3-(1-methylimidazol-2-yl)phenyl]methyl]carbamate
PubChem CID139329935
Molecular FormulaC20H19IN6O3
Molecular Weight518.32 g/mol
Exact Mass518.06
IUPAC Name[5-(hydroxymethyl)-3-iodo-2-methylpyrazolo[1,5-a]pyrimidin-7-yl] N-[[3-(1-methylimidazol-2-yl)phenyl]methyl]carbamate
SMILESCc1nn2c(OC(=O)NCc3cccc(-c4nccn4C)c3)cc(CO)nc2c1I
InChIInChI=1S/C20H19IN6O3/c1-12-17(21)19-24-15(11-28)9-16(27(19)25-12)30-20(29)23-10-13-4-3-5-14(8-13)18-22-6-7-26(18)2/h3-9,28H,10-11H2,1-2H3,(H,23,29)
InChIKeyFBUBDEJZRDBZEO-UHFFFAOYSA-N
XLogP2.82
TPSA106.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.32
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-(hydroxymethyl)-3-iodo-2-methylpyrazolo[1,5-a]pyrimidin-7-yl] N-[[3-(1-methylimidazol-2-yl)phenyl]methyl]carbamate?
The IUPAC name of [5-(hydroxymethyl)-3-iodo-2-methylpyrazolo[1,5-a]pyrimidin-7-yl] N-[[3-(1-methylimidazol-2-yl)phenyl]methyl]carbamate (CID 139329935) is [5-(hydroxymethyl)-3-iodo-2-methylpyrazolo[1,5-a]pyrimidin-7-yl] N-[[3-(1-methylimidazol-2-yl)phenyl]methyl]carbamate.
What is the SMILES notation for [5-(hydroxymethyl)-3-iodo-2-methylpyrazolo[1,5-a]pyrimidin-7-yl] N-[[3-(1-methylimidazol-2-yl)phenyl]methyl]carbamate?
The canonical SMILES for [5-(hydroxymethyl)-3-iodo-2-methylpyrazolo[1,5-a]pyrimidin-7-yl] N-[[3-(1-methylimidazol-2-yl)phenyl]methyl]carbamate is Cc1nn2c(OC(=O)NCc3cccc(-c4nccn4C)c3)cc(CO)nc2c1I.
What is the InChIKey of [5-(hydroxymethyl)-3-iodo-2-methylpyrazolo[1,5-a]pyrimidin-7-yl] N-[[3-(1-methylimidazol-2-yl)phenyl]methyl]carbamate?
The InChIKey is FBUBDEJZRDBZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19IN6O3/c1-12-17(21)19-24-15(11-28)9-16(27(19)25-12)30-20(29)23-10-13-4-3-5-14(8-13)18-22-6-7-26(18)2/h3-9,28H,10-11H2,1-2H3,(H,23,29).
What are the key properties of [5-(hydroxymethyl)-3-iodo-2-methylpyrazolo[1,5-a]pyrimidin-7-yl] N-[[3-(1-methylimidazol-2-yl)phenyl]methyl]carbamate?
[5-(hydroxymethyl)-3-iodo-2-methylpyrazolo[1,5-a]pyrimidin-7-yl] N-[[3-(1-methylimidazol-2-yl)phenyl]methyl]carbamate has a molecular weight of 518.32 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(hydroxymethyl)-3-iodo-2-methylpyrazolo[1,5-a]pyrimidin-7-yl] N-[[3-(1-methylimidazol-2-yl)phenyl]methyl]carbamate is sourced from PubChem (CID 139329935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).