3-[4-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-c]pyridin-3-yl]-1-methoxyprop-2-en-1-ol

C24H30N4O3 — CID 91611670

IUPAC3-[4-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-c]pyridin-3-yl]-1-methoxyprop-2-en-1-ol
SMILESCOc1ccc(Cn2nc(C=CC(O)OC)c3c(NC4CCCCC4)nccc32)cc1
InChIInChI=1S/C24H30N4O3/c1-30-19-10-8-17(9-11-19)16-28-21-14-15-25-24(26-18-6-4-3-5-7-18)23(21)20(27-28)12-13-22(29)31-2/h8-15,18,22,29H,3-7,16H2,1-2H3,(H,25,26)
InChIKeyPFBUDHNTTIFNRF-UHFFFAOYSA-N
MW422.53 g/mol
LogP4.21
Rot. Bonds8

About 3-[4-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-c]pyridin-3-yl]-1-methoxyprop-2-en-1-ol

3-[4-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-c]pyridin-3-yl]-1-methoxyprop-2-en-1-ol (PubChem CID 91611670) has the molecular formula C24H30N4O3 and a molecular weight of 422.53 g/mol. Its IUPAC name is 3-[4-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-c]pyridin-3-yl]-1-methoxyprop-2-en-1-ol.

Molecular Properties

Compound Name3-[4-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-c]pyridin-3-yl]-1-methoxyprop-2-en-1-ol
PubChem CID91611670
Molecular FormulaC24H30N4O3
Molecular Weight422.53 g/mol
Exact Mass422.23
IUPAC Name3-[4-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-c]pyridin-3-yl]-1-methoxyprop-2-en-1-ol
SMILESCOc1ccc(Cn2nc(C=CC(O)OC)c3c(NC4CCCCC4)nccc32)cc1
InChIInChI=1S/C24H30N4O3/c1-30-19-10-8-17(9-11-19)16-28-21-14-15-25-24(26-18-6-4-3-5-7-18)23(21)20(27-28)12-13-22(29)31-2/h8-15,18,22,29H,3-7,16H2,1-2H3,(H,25,26)
InChIKeyPFBUDHNTTIFNRF-UHFFFAOYSA-N
XLogP4.21
TPSA81.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-c]pyridin-3-yl]-1-methoxyprop-2-en-1-ol?
The IUPAC name of 3-[4-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-c]pyridin-3-yl]-1-methoxyprop-2-en-1-ol (CID 91611670) is 3-[4-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-c]pyridin-3-yl]-1-methoxyprop-2-en-1-ol.
What is the SMILES notation for 3-[4-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-c]pyridin-3-yl]-1-methoxyprop-2-en-1-ol?
The canonical SMILES for 3-[4-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-c]pyridin-3-yl]-1-methoxyprop-2-en-1-ol is COc1ccc(Cn2nc(C=CC(O)OC)c3c(NC4CCCCC4)nccc32)cc1.
What is the InChIKey of 3-[4-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-c]pyridin-3-yl]-1-methoxyprop-2-en-1-ol?
The InChIKey is PFBUDHNTTIFNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3/c1-30-19-10-8-17(9-11-19)16-28-21-14-15-25-24(26-18-6-4-3-5-7-18)23(21)20(27-28)12-13-22(29)31-2/h8-15,18,22,29H,3-7,16H2,1-2H3,(H,25,26).
What are the key properties of 3-[4-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-c]pyridin-3-yl]-1-methoxyprop-2-en-1-ol?
3-[4-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-c]pyridin-3-yl]-1-methoxyprop-2-en-1-ol has a molecular weight of 422.53 g/mol, XLogP of 4.21, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-c]pyridin-3-yl]-1-methoxyprop-2-en-1-ol is sourced from PubChem (CID 91611670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).