3-iodo-1-[[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]methyl]indazol-4-amine

C19H18IN5O — CID 67259271

IUPAC3-iodo-1-[[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]methyl]indazol-4-amine
SMILESCOc1ccc(Cn2cc(Cn3nc(I)c4c(N)cccc43)cn2)cc1
InChIInChI=1S/C19H18IN5O/c1-26-15-7-5-13(6-8-15)10-24-11-14(9-22-24)12-25-17-4-2-3-16(21)18(17)19(20)23-25/h2-9,11H,10,12,21H2,1H3
InChIKeyMXVATNUPNMNKLC-UHFFFAOYSA-N
MW459.29 g/mol
LogP3.52
Rot. Bonds5

About 3-iodo-1-[[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]methyl]indazol-4-amine

3-iodo-1-[[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]methyl]indazol-4-amine (PubChem CID 67259271) has the molecular formula C19H18IN5O and a molecular weight of 459.29 g/mol. Its IUPAC name is 3-iodo-1-[[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]methyl]indazol-4-amine.

Molecular Properties

Compound Name3-iodo-1-[[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]methyl]indazol-4-amine
PubChem CID67259271
Molecular FormulaC19H18IN5O
Molecular Weight459.29 g/mol
Exact Mass459.06
IUPAC Name3-iodo-1-[[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]methyl]indazol-4-amine
SMILESCOc1ccc(Cn2cc(Cn3nc(I)c4c(N)cccc43)cn2)cc1
InChIInChI=1S/C19H18IN5O/c1-26-15-7-5-13(6-8-15)10-24-11-14(9-22-24)12-25-17-4-2-3-16(21)18(17)19(20)23-25/h2-9,11H,10,12,21H2,1H3
InChIKeyMXVATNUPNMNKLC-UHFFFAOYSA-N
XLogP3.52
TPSA70.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.29
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-iodo-1-[[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]methyl]indazol-4-amine?
The IUPAC name of 3-iodo-1-[[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]methyl]indazol-4-amine (CID 67259271) is 3-iodo-1-[[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]methyl]indazol-4-amine.
What is the SMILES notation for 3-iodo-1-[[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]methyl]indazol-4-amine?
The canonical SMILES for 3-iodo-1-[[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]methyl]indazol-4-amine is COc1ccc(Cn2cc(Cn3nc(I)c4c(N)cccc43)cn2)cc1.
What is the InChIKey of 3-iodo-1-[[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]methyl]indazol-4-amine?
The InChIKey is MXVATNUPNMNKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18IN5O/c1-26-15-7-5-13(6-8-15)10-24-11-14(9-22-24)12-25-17-4-2-3-16(21)18(17)19(20)23-25/h2-9,11H,10,12,21H2,1H3.
What are the key properties of 3-iodo-1-[[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]methyl]indazol-4-amine?
3-iodo-1-[[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]methyl]indazol-4-amine has a molecular weight of 459.29 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-1-[[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]methyl]indazol-4-amine is sourced from PubChem (CID 67259271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).