4-[2-(2-fluoro-6-methylphenyl)-5-(2-propan-2-ylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]aniline

C28H29FN4 — CID 139296930

IUPAC4-[2-(2-fluoro-6-methylphenyl)-5-(2-propan-2-ylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]aniline
SMILESCc1cccc(F)c1-n1nc2c(c1-c1ccc(N)cc1)CN(c1ccccc1C(C)C)CC2
InChIInChI=1S/C28H29FN4/c1-18(2)22-8-4-5-10-26(22)32-16-15-25-23(17-32)28(20-11-13-21(30)14-12-20)33(31-25)27-19(3)7-6-9-24(27)29/h4-14,18H,15-17,30H2,1-3H3
InChIKeyDJTCMOGLUCIIES-UHFFFAOYSA-N
MW440.57 g/mol
LogP6.26
Rot. Bonds4

About 4-[2-(2-fluoro-6-methylphenyl)-5-(2-propan-2-ylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]aniline

4-[2-(2-fluoro-6-methylphenyl)-5-(2-propan-2-ylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]aniline (PubChem CID 139296930) has the molecular formula C28H29FN4 and a molecular weight of 440.57 g/mol. Its IUPAC name is 4-[2-(2-fluoro-6-methylphenyl)-5-(2-propan-2-ylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]aniline.

Molecular Properties

Compound Name4-[2-(2-fluoro-6-methylphenyl)-5-(2-propan-2-ylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]aniline
PubChem CID139296930
Molecular FormulaC28H29FN4
Molecular Weight440.57 g/mol
Exact Mass440.24
IUPAC Name4-[2-(2-fluoro-6-methylphenyl)-5-(2-propan-2-ylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]aniline
SMILESCc1cccc(F)c1-n1nc2c(c1-c1ccc(N)cc1)CN(c1ccccc1C(C)C)CC2
InChIInChI=1S/C28H29FN4/c1-18(2)22-8-4-5-10-26(22)32-16-15-25-23(17-32)28(20-11-13-21(30)14-12-20)33(31-25)27-19(3)7-6-9-24(27)29/h4-14,18H,15-17,30H2,1-3H3
InChIKeyDJTCMOGLUCIIES-UHFFFAOYSA-N
XLogP6.26
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.57
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-{4-[1-(3-aminomethylphenyl)-7-fluoro-3-methyl-1H-indazol-6-yl]phenyl}piperidin-2-one
CID 11704628
1,3-Diphenyl-4,5,6,7-tetrahydro-1H-indazole
CID 15453871
3-(4-fluorophenyl)-5-methyl-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 44383830
1h-Pyrazolo[4,3-c]pyridine,3-(4-fluorophenyl)-4,5,6,7-tetrahydro-1-(phenylmethyl)-,hydrochloride
CID 45263015
3-Ethyl-1-phenyl-6-(4-pyrrolidin-3-ylpiperazin-1-yl)indazole
CID 53379389
3-ethyl-1-phenyl-6-(piperazin-1-yl)-1H-indazole
CID 56670165
3-Ethyl-1-phenyl-6-(4-piperidin-4-ylpiperazin-1-yl)indazole
CID 56683648
3-Ethyl-6-(3-methylpiperazin-1-yl)-1-phenylindazole
CID 56683649
US11242343, Example 4
CID 134327623
1h-Pyrazolo[4,3-c]pyridine,3-(4-fluorophenyl)-4,5,6,7-tetrahydro-5-(1-methylethyl)-1-(phenylmethyl)-
CID 44385342
3-(4-fluorophenyl)-5-methyl-1-(1-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;hydrochloride
CID 45263098
1-benzyl-5-butyl-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;hydrochloride
CID 45263126

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-fluoro-6-methylphenyl)-5-(2-propan-2-ylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]aniline?
The IUPAC name of 4-[2-(2-fluoro-6-methylphenyl)-5-(2-propan-2-ylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]aniline (CID 139296930) is 4-[2-(2-fluoro-6-methylphenyl)-5-(2-propan-2-ylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]aniline.
What is the SMILES notation for 4-[2-(2-fluoro-6-methylphenyl)-5-(2-propan-2-ylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]aniline?
The canonical SMILES for 4-[2-(2-fluoro-6-methylphenyl)-5-(2-propan-2-ylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]aniline is Cc1cccc(F)c1-n1nc2c(c1-c1ccc(N)cc1)CN(c1ccccc1C(C)C)CC2.
What is the InChIKey of 4-[2-(2-fluoro-6-methylphenyl)-5-(2-propan-2-ylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]aniline?
The InChIKey is DJTCMOGLUCIIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4/c1-18(2)22-8-4-5-10-26(22)32-16-15-25-23(17-32)28(20-11-13-21(30)14-12-20)33(31-25)27-19(3)7-6-9-24(27)29/h4-14,18H,15-17,30H2,1-3H3.
What are the key properties of 4-[2-(2-fluoro-6-methylphenyl)-5-(2-propan-2-ylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]aniline?
4-[2-(2-fluoro-6-methylphenyl)-5-(2-propan-2-ylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]aniline has a molecular weight of 440.57 g/mol, XLogP of 6.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-fluoro-6-methylphenyl)-5-(2-propan-2-ylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]aniline is sourced from PubChem (CID 139296930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).