5-[3-(iodomethyl)anilino]-3-(1H-pyrrol-2-ylmethylideneamino)-1H-pyrazole-4-carbonitrile

C16H13IN6 — CID 136621815

IUPAC5-[3-(iodomethyl)anilino]-3-(1H-pyrrol-2-ylmethylideneamino)-1H-pyrazole-4-carbonitrile
SMILESN#Cc1c(/N=C/c2ccc[nH]2)n[nH]c1Nc1cccc(CI)c1
InChIInChI=1S/C16H13IN6/c17-8-11-3-1-4-12(7-11)21-16-14(9-18)15(22-23-16)20-10-13-5-2-6-19-13/h1-7,10,19H,8H2,(H2,21,22,23)/b20-10+
InChIKeyRUUBFJAQILCAEB-KEBDBYFISA-N
MW416.23 g/mol
LogP4.04
Rot. Bonds5

About 5-[3-(iodomethyl)anilino]-3-(1H-pyrrol-2-ylmethylideneamino)-1H-pyrazole-4-carbonitrile

5-[3-(iodomethyl)anilino]-3-(1H-pyrrol-2-ylmethylideneamino)-1H-pyrazole-4-carbonitrile (PubChem CID 136621815) has the molecular formula C16H13IN6 and a molecular weight of 416.23 g/mol. Its IUPAC name is 5-[3-(iodomethyl)anilino]-3-(1H-pyrrol-2-ylmethylideneamino)-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-[3-(iodomethyl)anilino]-3-(1H-pyrrol-2-ylmethylideneamino)-1H-pyrazole-4-carbonitrile
PubChem CID136621815
Molecular FormulaC16H13IN6
Molecular Weight416.23 g/mol
Exact Mass416.02
IUPAC Name5-[3-(iodomethyl)anilino]-3-(1H-pyrrol-2-ylmethylideneamino)-1H-pyrazole-4-carbonitrile
SMILESN#Cc1c(/N=C/c2ccc[nH]2)n[nH]c1Nc1cccc(CI)c1
InChIInChI=1S/C16H13IN6/c17-8-11-3-1-4-12(7-11)21-16-14(9-18)15(22-23-16)20-10-13-5-2-6-19-13/h1-7,10,19H,8H2,(H2,21,22,23)/b20-10+
InChIKeyRUUBFJAQILCAEB-KEBDBYFISA-N
XLogP4.04
TPSA92.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.23
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 5-[3-(iodomethyl)anilino]-3-(1H-pyrrol-2-ylmethylideneamino)-1H-pyrazole-4-carbonitrile?
The IUPAC name of 5-[3-(iodomethyl)anilino]-3-(1H-pyrrol-2-ylmethylideneamino)-1H-pyrazole-4-carbonitrile (CID 136621815) is 5-[3-(iodomethyl)anilino]-3-(1H-pyrrol-2-ylmethylideneamino)-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 5-[3-(iodomethyl)anilino]-3-(1H-pyrrol-2-ylmethylideneamino)-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 5-[3-(iodomethyl)anilino]-3-(1H-pyrrol-2-ylmethylideneamino)-1H-pyrazole-4-carbonitrile is N#Cc1c(/N=C/c2ccc[nH]2)n[nH]c1Nc1cccc(CI)c1.
What is the InChIKey of 5-[3-(iodomethyl)anilino]-3-(1H-pyrrol-2-ylmethylideneamino)-1H-pyrazole-4-carbonitrile?
The InChIKey is RUUBFJAQILCAEB-KEBDBYFISA-N. The full InChI is InChI=1S/C16H13IN6/c17-8-11-3-1-4-12(7-11)21-16-14(9-18)15(22-23-16)20-10-13-5-2-6-19-13/h1-7,10,19H,8H2,(H2,21,22,23)/b20-10+.
What are the key properties of 5-[3-(iodomethyl)anilino]-3-(1H-pyrrol-2-ylmethylideneamino)-1H-pyrazole-4-carbonitrile?
5-[3-(iodomethyl)anilino]-3-(1H-pyrrol-2-ylmethylideneamino)-1H-pyrazole-4-carbonitrile has a molecular weight of 416.23 g/mol, XLogP of 4.04, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(iodomethyl)anilino]-3-(1H-pyrrol-2-ylmethylideneamino)-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 136621815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).