3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-5-[3-(iodomethyl)anilino]-1H-pyrazole-4-carboxamide

C19H18IN5O3 — CID 136621804

IUPAC3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-5-[3-(iodomethyl)anilino]-1H-pyrazole-4-carboxamide
SMILESCOc1cc(/C=N/c2n[nH]c(Nc3cccc(CI)c3)c2C(N)=O)ccc1O
InChIInChI=1S/C19H18IN5O3/c1-28-15-8-12(5-6-14(15)26)10-22-18-16(17(21)27)19(25-24-18)23-13-4-2-3-11(7-13)9-20/h2-8,10,26H,9H2,1H3,(H2,21,27)(H2,23,24,25)/b22-10+
InChIKeyJFIDXPMPLXZAGG-LSHDLFTRSA-N
MW491.29 g/mol
LogP3.65
Rot. Bonds7

About 3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-5-[3-(iodomethyl)anilino]-1H-pyrazole-4-carboxamide

3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-5-[3-(iodomethyl)anilino]-1H-pyrazole-4-carboxamide (PubChem CID 136621804) has the molecular formula C19H18IN5O3 and a molecular weight of 491.29 g/mol. Its IUPAC name is 3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-5-[3-(iodomethyl)anilino]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-5-[3-(iodomethyl)anilino]-1H-pyrazole-4-carboxamide
PubChem CID136621804
Molecular FormulaC19H18IN5O3
Molecular Weight491.29 g/mol
Exact Mass491.05
IUPAC Name3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-5-[3-(iodomethyl)anilino]-1H-pyrazole-4-carboxamide
SMILESCOc1cc(/C=N/c2n[nH]c(Nc3cccc(CI)c3)c2C(N)=O)ccc1O
InChIInChI=1S/C19H18IN5O3/c1-28-15-8-12(5-6-14(15)26)10-22-18-16(17(21)27)19(25-24-18)23-13-4-2-3-11(7-13)9-20/h2-8,10,26H,9H2,1H3,(H2,21,27)(H2,23,24,25)/b22-10+
InChIKeyJFIDXPMPLXZAGG-LSHDLFTRSA-N
XLogP3.65
TPSA125.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.29
LogP ≤ 53.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-[(4-hydroxy-3-methoxyphenyl)methylamino]-5-(pyridin-3-ylamino)-1H-pyrazole-4-carboxamide
CID 71765561
5-[3-(iodomethyl)anilino]-3-(1H-pyrrol-2-ylmethylideneamino)-1H-pyrazole-4-carbonitrile
CID 136621815
4-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenol
CID 135489944
4-[[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenol
CID 2861744
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[2-[(2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]acetamide
CID 136503640
1,3-bis[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]urea
CID 135458974
4-(aminomethyl)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 135899399
2-(2,6-dimethoxyphenoxy)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135650526
2-anilino-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 136867320
N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-N-phenylpropanediamide
CID 135613940
2-anilino-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135679320
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135491260

Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-5-[3-(iodomethyl)anilino]-1H-pyrazole-4-carboxamide?
The IUPAC name of 3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-5-[3-(iodomethyl)anilino]-1H-pyrazole-4-carboxamide (CID 136621804) is 3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-5-[3-(iodomethyl)anilino]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-5-[3-(iodomethyl)anilino]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-5-[3-(iodomethyl)anilino]-1H-pyrazole-4-carboxamide is COc1cc(/C=N/c2n[nH]c(Nc3cccc(CI)c3)c2C(N)=O)ccc1O.
What is the InChIKey of 3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-5-[3-(iodomethyl)anilino]-1H-pyrazole-4-carboxamide?
The InChIKey is JFIDXPMPLXZAGG-LSHDLFTRSA-N. The full InChI is InChI=1S/C19H18IN5O3/c1-28-15-8-12(5-6-14(15)26)10-22-18-16(17(21)27)19(25-24-18)23-13-4-2-3-11(7-13)9-20/h2-8,10,26H,9H2,1H3,(H2,21,27)(H2,23,24,25)/b22-10+.
What are the key properties of 3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-5-[3-(iodomethyl)anilino]-1H-pyrazole-4-carboxamide?
3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-5-[3-(iodomethyl)anilino]-1H-pyrazole-4-carboxamide has a molecular weight of 491.29 g/mol, XLogP of 3.65, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-5-[3-(iodomethyl)anilino]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 136621804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).