5-(4-iodoanilino)-3-(1H-pyrrol-2-ylmethylideneamino)-1H-pyrazole-4-carbonitrile

C15H11IN6 — CID 136621822

IUPAC5-(4-iodoanilino)-3-(1H-pyrrol-2-ylmethylideneamino)-1H-pyrazole-4-carbonitrile
SMILESN#Cc1c(/N=C/c2ccc[nH]2)n[nH]c1Nc1ccc(I)cc1
InChIInChI=1S/C15H11IN6/c16-10-3-5-11(6-4-10)20-15-13(8-17)14(21-22-15)19-9-12-2-1-7-18-12/h1-7,9,18H,(H2,20,21,22)/b19-9+
InChIKeyWABITNRXLFBUDB-DJKKODMXSA-N
MW402.20 g/mol
LogP3.71
Rot. Bonds4

About 5-(4-iodoanilino)-3-(1H-pyrrol-2-ylmethylideneamino)-1H-pyrazole-4-carbonitrile

5-(4-iodoanilino)-3-(1H-pyrrol-2-ylmethylideneamino)-1H-pyrazole-4-carbonitrile (PubChem CID 136621822) has the molecular formula C15H11IN6 and a molecular weight of 402.20 g/mol. Its IUPAC name is 5-(4-iodoanilino)-3-(1H-pyrrol-2-ylmethylideneamino)-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-(4-iodoanilino)-3-(1H-pyrrol-2-ylmethylideneamino)-1H-pyrazole-4-carbonitrile
PubChem CID136621822
Molecular FormulaC15H11IN6
Molecular Weight402.20 g/mol
Exact Mass402.01
IUPAC Name5-(4-iodoanilino)-3-(1H-pyrrol-2-ylmethylideneamino)-1H-pyrazole-4-carbonitrile
SMILESN#Cc1c(/N=C/c2ccc[nH]2)n[nH]c1Nc1ccc(I)cc1
InChIInChI=1S/C15H11IN6/c16-10-3-5-11(6-4-10)20-15-13(8-17)14(21-22-15)19-9-12-2-1-7-18-12/h1-7,9,18H,(H2,20,21,22)/b19-9+
InChIKeyWABITNRXLFBUDB-DJKKODMXSA-N
XLogP3.71
TPSA92.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.20
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-(4-iodoanilino)-3-(1H-pyrrol-2-ylmethylideneamino)-1H-pyrazole-4-carbonitrile?
The IUPAC name of 5-(4-iodoanilino)-3-(1H-pyrrol-2-ylmethylideneamino)-1H-pyrazole-4-carbonitrile (CID 136621822) is 5-(4-iodoanilino)-3-(1H-pyrrol-2-ylmethylideneamino)-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 5-(4-iodoanilino)-3-(1H-pyrrol-2-ylmethylideneamino)-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 5-(4-iodoanilino)-3-(1H-pyrrol-2-ylmethylideneamino)-1H-pyrazole-4-carbonitrile is N#Cc1c(/N=C/c2ccc[nH]2)n[nH]c1Nc1ccc(I)cc1.
What is the InChIKey of 5-(4-iodoanilino)-3-(1H-pyrrol-2-ylmethylideneamino)-1H-pyrazole-4-carbonitrile?
The InChIKey is WABITNRXLFBUDB-DJKKODMXSA-N. The full InChI is InChI=1S/C15H11IN6/c16-10-3-5-11(6-4-10)20-15-13(8-17)14(21-22-15)19-9-12-2-1-7-18-12/h1-7,9,18H,(H2,20,21,22)/b19-9+.
What are the key properties of 5-(4-iodoanilino)-3-(1H-pyrrol-2-ylmethylideneamino)-1H-pyrazole-4-carbonitrile?
5-(4-iodoanilino)-3-(1H-pyrrol-2-ylmethylideneamino)-1H-pyrazole-4-carbonitrile has a molecular weight of 402.20 g/mol, XLogP of 3.71, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-iodoanilino)-3-(1H-pyrrol-2-ylmethylideneamino)-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 136621822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).