cyclohexa-1,5-dien-1-ylmethyl N-[1-(6-chloro-1-iodophosphanylpyrazolo[4,3-c]pyridin-3-yl)pyrrolidin-3-yl]carbamate

C18H20ClIN5O2P — CID 170577306

IUPACcyclohexa-1,5-dien-1-ylmethyl N-[1-(6-chloro-1-iodophosphanylpyrazolo[4,3-c]pyridin-3-yl)pyrrolidin-3-yl]carbamate
SMILESO=C(NC1CCN(c2nn(PI)c3cc(Cl)ncc23)C1)OCC1=CCCC=C1
InChIInChI=1S/C18H20ClIN5O2P/c19-16-8-15-14(9-21-16)17(23-25(15)28-20)24-7-6-13(10-24)22-18(26)27-11-12-4-2-1-3-5-12/h2,4-5,8-9,13,28H,1,3,6-7,10-11H2,(H,22,26)
InChIKeyPVTSALPLLMRXOI-UHFFFAOYSA-N
MW531.72 g/mol
LogP4.46
Rot. Bonds5

About cyclohexa-1,5-dien-1-ylmethyl N-[1-(6-chloro-1-iodophosphanylpyrazolo[4,3-c]pyridin-3-yl)pyrrolidin-3-yl]carbamate

cyclohexa-1,5-dien-1-ylmethyl N-[1-(6-chloro-1-iodophosphanylpyrazolo[4,3-c]pyridin-3-yl)pyrrolidin-3-yl]carbamate (PubChem CID 170577306) has the molecular formula C18H20ClIN5O2P and a molecular weight of 531.72 g/mol. Its IUPAC name is cyclohexa-1,5-dien-1-ylmethyl N-[1-(6-chloro-1-iodophosphanylpyrazolo[4,3-c]pyridin-3-yl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Namecyclohexa-1,5-dien-1-ylmethyl N-[1-(6-chloro-1-iodophosphanylpyrazolo[4,3-c]pyridin-3-yl)pyrrolidin-3-yl]carbamate
PubChem CID170577306
Molecular FormulaC18H20ClIN5O2P
Molecular Weight531.72 g/mol
Exact Mass531.01
IUPAC Namecyclohexa-1,5-dien-1-ylmethyl N-[1-(6-chloro-1-iodophosphanylpyrazolo[4,3-c]pyridin-3-yl)pyrrolidin-3-yl]carbamate
SMILESO=C(NC1CCN(c2nn(PI)c3cc(Cl)ncc23)C1)OCC1=CCCC=C1
InChIInChI=1S/C18H20ClIN5O2P/c19-16-8-15-14(9-21-16)17(23-25(15)28-20)24-7-6-13(10-24)22-18(26)27-11-12-4-2-1-3-5-12/h2,4-5,8-9,13,28H,1,3,6-7,10-11H2,(H,22,26)
InChIKeyPVTSALPLLMRXOI-UHFFFAOYSA-N
XLogP4.46
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.72
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,5-dien-1-ylmethyl N-[1-(6-chloro-1-iodophosphanylpyrazolo[4,3-c]pyridin-3-yl)pyrrolidin-3-yl]carbamate?
The IUPAC name of cyclohexa-1,5-dien-1-ylmethyl N-[1-(6-chloro-1-iodophosphanylpyrazolo[4,3-c]pyridin-3-yl)pyrrolidin-3-yl]carbamate (CID 170577306) is cyclohexa-1,5-dien-1-ylmethyl N-[1-(6-chloro-1-iodophosphanylpyrazolo[4,3-c]pyridin-3-yl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for cyclohexa-1,5-dien-1-ylmethyl N-[1-(6-chloro-1-iodophosphanylpyrazolo[4,3-c]pyridin-3-yl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for cyclohexa-1,5-dien-1-ylmethyl N-[1-(6-chloro-1-iodophosphanylpyrazolo[4,3-c]pyridin-3-yl)pyrrolidin-3-yl]carbamate is O=C(NC1CCN(c2nn(PI)c3cc(Cl)ncc23)C1)OCC1=CCCC=C1.
What is the InChIKey of cyclohexa-1,5-dien-1-ylmethyl N-[1-(6-chloro-1-iodophosphanylpyrazolo[4,3-c]pyridin-3-yl)pyrrolidin-3-yl]carbamate?
The InChIKey is PVTSALPLLMRXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClIN5O2P/c19-16-8-15-14(9-21-16)17(23-25(15)28-20)24-7-6-13(10-24)22-18(26)27-11-12-4-2-1-3-5-12/h2,4-5,8-9,13,28H,1,3,6-7,10-11H2,(H,22,26).
What are the key properties of cyclohexa-1,5-dien-1-ylmethyl N-[1-(6-chloro-1-iodophosphanylpyrazolo[4,3-c]pyridin-3-yl)pyrrolidin-3-yl]carbamate?
cyclohexa-1,5-dien-1-ylmethyl N-[1-(6-chloro-1-iodophosphanylpyrazolo[4,3-c]pyridin-3-yl)pyrrolidin-3-yl]carbamate has a molecular weight of 531.72 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,5-dien-1-ylmethyl N-[1-(6-chloro-1-iodophosphanylpyrazolo[4,3-c]pyridin-3-yl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 170577306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).