N-[7-(1-iodopropyl)-5-(3-methoxyphenyl)-1,7-dihydropyrazolo[4,5-d]pyrimidin-6-yl]benzamide

C22H22IN5O2 — CID 45111401

IUPACN-[7-(1-iodopropyl)-5-(3-methoxyphenyl)-1,7-dihydropyrazolo[4,5-d]pyrimidin-6-yl]benzamide
SMILESCCC(I)C1c2[nH]ncc2N=C(c2cccc(OC)c2)N1NC(=O)c1ccccc1
InChIInChI=1S/C22H22IN5O2/c1-3-17(23)20-19-18(13-24-26-19)25-21(15-10-7-11-16(12-15)30-2)28(20)27-22(29)14-8-5-4-6-9-14/h4-13,17,20H,3H2,1-2H3,(H,24,26)(H,27,29)
InChIKeyPSRRJCKGEFCMHC-UHFFFAOYSA-N
MW515.36 g/mol
LogP4.41
Rot. Bonds6

About N-[7-(1-iodopropyl)-5-(3-methoxyphenyl)-1,7-dihydropyrazolo[4,5-d]pyrimidin-6-yl]benzamide

N-[7-(1-iodopropyl)-5-(3-methoxyphenyl)-1,7-dihydropyrazolo[4,5-d]pyrimidin-6-yl]benzamide (PubChem CID 45111401) has the molecular formula C22H22IN5O2 and a molecular weight of 515.36 g/mol. Its IUPAC name is N-[7-(1-iodopropyl)-5-(3-methoxyphenyl)-1,7-dihydropyrazolo[4,5-d]pyrimidin-6-yl]benzamide.

Molecular Properties

Compound NameN-[7-(1-iodopropyl)-5-(3-methoxyphenyl)-1,7-dihydropyrazolo[4,5-d]pyrimidin-6-yl]benzamide
PubChem CID45111401
Molecular FormulaC22H22IN5O2
Molecular Weight515.36 g/mol
Exact Mass515.08
IUPAC NameN-[7-(1-iodopropyl)-5-(3-methoxyphenyl)-1,7-dihydropyrazolo[4,5-d]pyrimidin-6-yl]benzamide
SMILESCCC(I)C1c2[nH]ncc2N=C(c2cccc(OC)c2)N1NC(=O)c1ccccc1
InChIInChI=1S/C22H22IN5O2/c1-3-17(23)20-19-18(13-24-26-19)25-21(15-10-7-11-16(12-15)30-2)28(20)27-22(29)14-8-5-4-6-9-14/h4-13,17,20H,3H2,1-2H3,(H,24,26)(H,27,29)
InChIKeyPSRRJCKGEFCMHC-UHFFFAOYSA-N
XLogP4.41
TPSA82.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.36
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[7-iodo-5-(3-methoxyphenyl)-3-(2-phenylethyl)-2,7-dihydropyrazolo[4,3-d]pyrimidin-6-yl]pyridine-3-carboxamide
CID 45109926
N-[2-(2-chlorophenyl)-2-hydroxyethyl]-5-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide
CID 70723908
5-(3-methoxyphenyl)-N-[(1R)-2-(methylamino)-2-oxo-1-phenylethyl]-1H-pyrazole-4-carboxamide
CID 97150973
5-(3-methoxyphenyl)-N-[(2-methylphenyl)methyl]-1H-pyrazole-4-carboxamide
CID 71824347
3-methoxy-N-[2-[(4-phenylbenzoyl)amino]ethyl]benzamide
CID 40718395
N-[(S)-cyclopropyl-(1-methylimidazol-2-yl)methyl]-5-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide
CID 97146603
(1-ethylpyrazol-4-yl)-[4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone
CID 70737159
5-(3-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-1H-pyrazole-4-carboxamide
CID 71824377
3-methoxy-N-[5-(oxan-4-yl)-3-phenyl-1H-pyrazol-4-yl]benzamide
CID 42687643
1-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 70758401
3-methoxy-N-(4-methyl-1H-pyrazol-5-yl)benzamide
CID 112691434
[4-(aminomethyl)phenyl]-[4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone;hydrochloride
CID 154895013

Frequently Asked Questions

What is the IUPAC name of N-[7-(1-iodopropyl)-5-(3-methoxyphenyl)-1,7-dihydropyrazolo[4,5-d]pyrimidin-6-yl]benzamide?
The IUPAC name of N-[7-(1-iodopropyl)-5-(3-methoxyphenyl)-1,7-dihydropyrazolo[4,5-d]pyrimidin-6-yl]benzamide (CID 45111401) is N-[7-(1-iodopropyl)-5-(3-methoxyphenyl)-1,7-dihydropyrazolo[4,5-d]pyrimidin-6-yl]benzamide.
What is the SMILES notation for N-[7-(1-iodopropyl)-5-(3-methoxyphenyl)-1,7-dihydropyrazolo[4,5-d]pyrimidin-6-yl]benzamide?
The canonical SMILES for N-[7-(1-iodopropyl)-5-(3-methoxyphenyl)-1,7-dihydropyrazolo[4,5-d]pyrimidin-6-yl]benzamide is CCC(I)C1c2[nH]ncc2N=C(c2cccc(OC)c2)N1NC(=O)c1ccccc1.
What is the InChIKey of N-[7-(1-iodopropyl)-5-(3-methoxyphenyl)-1,7-dihydropyrazolo[4,5-d]pyrimidin-6-yl]benzamide?
The InChIKey is PSRRJCKGEFCMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22IN5O2/c1-3-17(23)20-19-18(13-24-26-19)25-21(15-10-7-11-16(12-15)30-2)28(20)27-22(29)14-8-5-4-6-9-14/h4-13,17,20H,3H2,1-2H3,(H,24,26)(H,27,29).
What are the key properties of N-[7-(1-iodopropyl)-5-(3-methoxyphenyl)-1,7-dihydropyrazolo[4,5-d]pyrimidin-6-yl]benzamide?
N-[7-(1-iodopropyl)-5-(3-methoxyphenyl)-1,7-dihydropyrazolo[4,5-d]pyrimidin-6-yl]benzamide has a molecular weight of 515.36 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(1-iodopropyl)-5-(3-methoxyphenyl)-1,7-dihydropyrazolo[4,5-d]pyrimidin-6-yl]benzamide is sourced from PubChem (CID 45111401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).