iodomethyl 5-amino-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carboxylate

C12H12IN5O3 — CID 145286939

IUPACiodomethyl 5-amino-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carboxylate
SMILESNc1c(C(=O)OCI)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIInChI=1S/C12H12IN5O3/c13-5-21-11(20)7-4-15-18(9(7)14)12-16-8-3-1-2-6(8)10(19)17-12/h4H,1-3,5,14H2,(H,16,17,19)
InChIKeySNCCKCYEHNSWBQ-UHFFFAOYSA-N
MW401.16 g/mol
LogP0.58
Rot. Bonds3

About iodomethyl 5-amino-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carboxylate

iodomethyl 5-amino-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carboxylate (PubChem CID 145286939) has the molecular formula C12H12IN5O3 and a molecular weight of 401.16 g/mol. Its IUPAC name is iodomethyl 5-amino-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameiodomethyl 5-amino-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carboxylate
PubChem CID145286939
Molecular FormulaC12H12IN5O3
Molecular Weight401.16 g/mol
Exact Mass401.00
IUPAC Nameiodomethyl 5-amino-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carboxylate
SMILESNc1c(C(=O)OCI)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIInChI=1S/C12H12IN5O3/c13-5-21-11(20)7-4-15-18(9(7)14)12-16-8-3-1-2-6(8)10(19)17-12/h4H,1-3,5,14H2,(H,16,17,19)
InChIKeySNCCKCYEHNSWBQ-UHFFFAOYSA-N
XLogP0.58
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.16
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 5-amino-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carboxylate?
The IUPAC name of iodomethyl 5-amino-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carboxylate (CID 145286939) is iodomethyl 5-amino-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carboxylate.
What is the SMILES notation for iodomethyl 5-amino-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carboxylate?
The canonical SMILES for iodomethyl 5-amino-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carboxylate is Nc1c(C(=O)OCI)cnn1-c1nc2c(c(=O)[nH]1)CCC2.
What is the InChIKey of iodomethyl 5-amino-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carboxylate?
The InChIKey is SNCCKCYEHNSWBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12IN5O3/c13-5-21-11(20)7-4-15-18(9(7)14)12-16-8-3-1-2-6(8)10(19)17-12/h4H,1-3,5,14H2,(H,16,17,19).
What are the key properties of iodomethyl 5-amino-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carboxylate?
iodomethyl 5-amino-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carboxylate has a molecular weight of 401.16 g/mol, XLogP of 0.58, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for iodomethyl 5-amino-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carboxylate is sourced from PubChem (CID 145286939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).