3-[(2-hydroxy-4-methylphenyl)methylideneamino]-5-[3-(iodomethyl)anilino]-1H-pyrazole-4-carbonitrile

C19H16IN5O — CID 136621783

IUPAC3-[(2-hydroxy-4-methylphenyl)methylideneamino]-5-[3-(iodomethyl)anilino]-1H-pyrazole-4-carbonitrile
SMILESCc1ccc(/C=N/c2n[nH]c(Nc3cccc(CI)c3)c2C#N)c(O)c1
InChIInChI=1S/C19H16IN5O/c1-12-5-6-14(17(26)7-12)11-22-18-16(10-21)19(25-24-18)23-15-4-2-3-13(8-15)9-20/h2-8,11,26H,9H2,1H3,(H2,23,24,25)/b22-11+
InChIKeySDDPGKDJRQOHBC-SSDVNMTOSA-N
MW457.28 g/mol
LogP4.72
Rot. Bonds5

About 3-[(2-hydroxy-4-methylphenyl)methylideneamino]-5-[3-(iodomethyl)anilino]-1H-pyrazole-4-carbonitrile

3-[(2-hydroxy-4-methylphenyl)methylideneamino]-5-[3-(iodomethyl)anilino]-1H-pyrazole-4-carbonitrile (PubChem CID 136621783) has the molecular formula C19H16IN5O and a molecular weight of 457.28 g/mol. Its IUPAC name is 3-[(2-hydroxy-4-methylphenyl)methylideneamino]-5-[3-(iodomethyl)anilino]-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-[(2-hydroxy-4-methylphenyl)methylideneamino]-5-[3-(iodomethyl)anilino]-1H-pyrazole-4-carbonitrile
PubChem CID136621783
Molecular FormulaC19H16IN5O
Molecular Weight457.28 g/mol
Exact Mass457.04
IUPAC Name3-[(2-hydroxy-4-methylphenyl)methylideneamino]-5-[3-(iodomethyl)anilino]-1H-pyrazole-4-carbonitrile
SMILESCc1ccc(/C=N/c2n[nH]c(Nc3cccc(CI)c3)c2C#N)c(O)c1
InChIInChI=1S/C19H16IN5O/c1-12-5-6-14(17(26)7-12)11-22-18-16(10-21)19(25-24-18)23-15-4-2-3-13(8-15)9-20/h2-8,11,26H,9H2,1H3,(H2,23,24,25)/b22-11+
InChIKeySDDPGKDJRQOHBC-SSDVNMTOSA-N
XLogP4.72
TPSA97.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.28
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

5-(3-chloroanilino)-3-[(4-fluoro-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile
CID 136218065
5-anilino-3-[(4-hydroxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile
CID 136621797
5-anilino-3-[(3-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile
CID 71737561
5-anilino-3-[(2-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile
CID 71737562
5-(3-chloroanilino)-3-[(2-hydroxy-4-methylphenyl)methylamino]-1H-pyrazole-4-carbonitrile
CID 89820485
5-[4-(iodomethyl)anilino]-3-[(3-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile
CID 89821629
5-[3-(iodomethyl)anilino]-3-[(4-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile
CID 89821663
3-[[4-(iodomethyl)phenyl]methylideneamino]-5-(4-methoxyanilino)-1H-pyrazole-4-carbonitrile
CID 89821684
3-[(3-hydroxy-4-nitrophenyl)methylideneamino]-5-[2-(iodomethyl)anilino]-1H-pyrazole-4-carbonitrile
CID 89821695
5-[3-(iodomethyl)anilino]-3-[(3-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile
CID 89821755
5-(4-chloroanilino)-3-[(4-hydroxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile
CID 136218041
5-(4-cyanoanilino)-3-[(4-hydroxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile
CID 136218054

Frequently Asked Questions

What is the IUPAC name of 3-[(2-hydroxy-4-methylphenyl)methylideneamino]-5-[3-(iodomethyl)anilino]-1H-pyrazole-4-carbonitrile?
The IUPAC name of 3-[(2-hydroxy-4-methylphenyl)methylideneamino]-5-[3-(iodomethyl)anilino]-1H-pyrazole-4-carbonitrile (CID 136621783) is 3-[(2-hydroxy-4-methylphenyl)methylideneamino]-5-[3-(iodomethyl)anilino]-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 3-[(2-hydroxy-4-methylphenyl)methylideneamino]-5-[3-(iodomethyl)anilino]-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 3-[(2-hydroxy-4-methylphenyl)methylideneamino]-5-[3-(iodomethyl)anilino]-1H-pyrazole-4-carbonitrile is Cc1ccc(/C=N/c2n[nH]c(Nc3cccc(CI)c3)c2C#N)c(O)c1.
What is the InChIKey of 3-[(2-hydroxy-4-methylphenyl)methylideneamino]-5-[3-(iodomethyl)anilino]-1H-pyrazole-4-carbonitrile?
The InChIKey is SDDPGKDJRQOHBC-SSDVNMTOSA-N. The full InChI is InChI=1S/C19H16IN5O/c1-12-5-6-14(17(26)7-12)11-22-18-16(10-21)19(25-24-18)23-15-4-2-3-13(8-15)9-20/h2-8,11,26H,9H2,1H3,(H2,23,24,25)/b22-11+.
What are the key properties of 3-[(2-hydroxy-4-methylphenyl)methylideneamino]-5-[3-(iodomethyl)anilino]-1H-pyrazole-4-carbonitrile?
3-[(2-hydroxy-4-methylphenyl)methylideneamino]-5-[3-(iodomethyl)anilino]-1H-pyrazole-4-carbonitrile has a molecular weight of 457.28 g/mol, XLogP of 4.72, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-hydroxy-4-methylphenyl)methylideneamino]-5-[3-(iodomethyl)anilino]-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 136621783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).