N-[1-(3,5-difluorophenyl)ethyl]-3-iodopyrazolo[1,5-a]pyrimidin-5-amine

C14H11F2IN4 — CID 175003528

IUPACN-[1-(3,5-difluorophenyl)ethyl]-3-iodopyrazolo[1,5-a]pyrimidin-5-amine
SMILESCC(Nc1ccn2ncc(I)c2n1)c1cc(F)cc(F)c1
InChIInChI=1S/C14H11F2IN4/c1-8(9-4-10(15)6-11(16)5-9)19-13-2-3-21-14(20-13)12(17)7-18-21/h2-8H,1H3,(H,19,20)
InChIKeyVDBLUSCKCMQIAI-UHFFFAOYSA-N
MW400.17 g/mol
LogP3.79
Rot. Bonds3

About N-[1-(3,5-difluorophenyl)ethyl]-3-iodopyrazolo[1,5-a]pyrimidin-5-amine

N-[1-(3,5-difluorophenyl)ethyl]-3-iodopyrazolo[1,5-a]pyrimidin-5-amine (PubChem CID 175003528) has the molecular formula C14H11F2IN4 and a molecular weight of 400.17 g/mol. Its IUPAC name is N-[1-(3,5-difluorophenyl)ethyl]-3-iodopyrazolo[1,5-a]pyrimidin-5-amine.

Molecular Properties

Compound NameN-[1-(3,5-difluorophenyl)ethyl]-3-iodopyrazolo[1,5-a]pyrimidin-5-amine
PubChem CID175003528
Molecular FormulaC14H11F2IN4
Molecular Weight400.17 g/mol
Exact Mass400.00
IUPAC NameN-[1-(3,5-difluorophenyl)ethyl]-3-iodopyrazolo[1,5-a]pyrimidin-5-amine
SMILESCC(Nc1ccn2ncc(I)c2n1)c1cc(F)cc(F)c1
InChIInChI=1S/C14H11F2IN4/c1-8(9-4-10(15)6-11(16)5-9)19-13-2-3-21-14(20-13)12(17)7-18-21/h2-8H,1H3,(H,19,20)
InChIKeyVDBLUSCKCMQIAI-UHFFFAOYSA-N
XLogP3.79
TPSA42.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.17
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(2-ethoxy-5-fluorophenyl)ethyl]-3-iodopyrazolo[1,5-a]pyrimidin-5-amine
CID 155135605
5-[1-(3,5-difluorophenyl)ethylamino]-N-pyridin-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 58063223
5-[1-(3,5-difluorophenyl)ethylamino]-N-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 58063195
N-[1-[2-(2,2-difluoroethoxy)-5-fluorophenyl]ethyl]-3-iodopyrazolo[1,5-a]pyrimidin-5-amine
CID 155135728
2-[4-fluoro-2-[1-[(3-iodopyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]phenoxy]ethanol
CID 163625527
3-bromo-N-[(1R)-1-phenylethyl]pyrazolo[1,5-a]pyrimidin-5-amine
CID 151211392
5-[[(1R)-1-[2-(1,1-difluoroethyl)-5-fluorophenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 164710817
3-N-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)-5-N-[(1R)-1-(2,3,5-trifluorophenyl)ethyl]pyrazolo[1,5-a]pyrimidine-3,5-diamine
CID 170680078
N-[1-(5-fluoro-3-pyridinyl)ethyl]-1-methylpyrazol-3-amine
CID 115729387
5-(3,5-difluoroanilino)-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 58063445
5-[[(1R)-1-[2-(difluoromethoxy)-5-fluorophenyl]ethyl]amino]-N'-hydroxypyrazolo[1,5-a]pyrimidine-3-carboximidamide
CID 155279094
N-(4,4-difluorocyclohexyl)-5-[1-(3,5-difluorophenyl)propylamino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 58063469

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-difluorophenyl)ethyl]-3-iodopyrazolo[1,5-a]pyrimidin-5-amine?
The IUPAC name of N-[1-(3,5-difluorophenyl)ethyl]-3-iodopyrazolo[1,5-a]pyrimidin-5-amine (CID 175003528) is N-[1-(3,5-difluorophenyl)ethyl]-3-iodopyrazolo[1,5-a]pyrimidin-5-amine.
What is the SMILES notation for N-[1-(3,5-difluorophenyl)ethyl]-3-iodopyrazolo[1,5-a]pyrimidin-5-amine?
The canonical SMILES for N-[1-(3,5-difluorophenyl)ethyl]-3-iodopyrazolo[1,5-a]pyrimidin-5-amine is CC(Nc1ccn2ncc(I)c2n1)c1cc(F)cc(F)c1.
What is the InChIKey of N-[1-(3,5-difluorophenyl)ethyl]-3-iodopyrazolo[1,5-a]pyrimidin-5-amine?
The InChIKey is VDBLUSCKCMQIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2IN4/c1-8(9-4-10(15)6-11(16)5-9)19-13-2-3-21-14(20-13)12(17)7-18-21/h2-8H,1H3,(H,19,20).
What are the key properties of N-[1-(3,5-difluorophenyl)ethyl]-3-iodopyrazolo[1,5-a]pyrimidin-5-amine?
N-[1-(3,5-difluorophenyl)ethyl]-3-iodopyrazolo[1,5-a]pyrimidin-5-amine has a molecular weight of 400.17 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,5-difluorophenyl)ethyl]-3-iodopyrazolo[1,5-a]pyrimidin-5-amine is sourced from PubChem (CID 175003528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).