2-(3-chlorophenyl)-5-methyl-4-[(2-methyl-3H-benzimidazol-5-yl)iminomethyl]-1H-pyrazol-3-one

C19H16ClN5O — CID 3119735

IUPAC2-(3-chlorophenyl)-5-methyl-4-[(2-methyl-3H-benzimidazol-5-yl)iminomethyl]-1H-pyrazol-3-one
SMILESCc1nc2ccc(/N=C/c3c(C)[nH]n(-c4cccc(Cl)c4)c3=O)cc2[nH]1
InChIInChI=1S/C19H16ClN5O/c1-11-16(19(26)25(24-11)15-5-3-4-13(20)8-15)10-21-14-6-7-17-18(9-14)23-12(2)22-17/h3-10,24H,1-2H3,(H,22,23)/b21-10+
InChIKeyIZHXBSMEBIWRAC-UFFVCSGVSA-N
MW365.82 g/mol
LogP4.06
Rot. Bonds3

About 2-(3-chlorophenyl)-5-methyl-4-[(2-methyl-3H-benzimidazol-5-yl)iminomethyl]-1H-pyrazol-3-one

2-(3-chlorophenyl)-5-methyl-4-[(2-methyl-3H-benzimidazol-5-yl)iminomethyl]-1H-pyrazol-3-one (PubChem CID 3119735) has the molecular formula C19H16ClN5O and a molecular weight of 365.82 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-5-methyl-4-[(2-methyl-3H-benzimidazol-5-yl)iminomethyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(3-chlorophenyl)-5-methyl-4-[(2-methyl-3H-benzimidazol-5-yl)iminomethyl]-1H-pyrazol-3-one
PubChem CID3119735
Molecular FormulaC19H16ClN5O
Molecular Weight365.82 g/mol
Exact Mass365.10
IUPAC Name2-(3-chlorophenyl)-5-methyl-4-[(2-methyl-3H-benzimidazol-5-yl)iminomethyl]-1H-pyrazol-3-one
SMILESCc1nc2ccc(/N=C/c3c(C)[nH]n(-c4cccc(Cl)c4)c3=O)cc2[nH]1
InChIInChI=1S/C19H16ClN5O/c1-11-16(19(26)25(24-11)15-5-3-4-13(20)8-15)10-21-14-6-7-17-18(9-14)23-12(2)22-17/h3-10,24H,1-2H3,(H,22,23)/b21-10+
InChIKeyIZHXBSMEBIWRAC-UFFVCSGVSA-N
XLogP4.06
TPSA78.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.82
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-5-methyl-4-[(2-methyl-3H-benzimidazol-5-yl)iminomethyl]-1H-pyrazol-3-one?
The IUPAC name of 2-(3-chlorophenyl)-5-methyl-4-[(2-methyl-3H-benzimidazol-5-yl)iminomethyl]-1H-pyrazol-3-one (CID 3119735) is 2-(3-chlorophenyl)-5-methyl-4-[(2-methyl-3H-benzimidazol-5-yl)iminomethyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-(3-chlorophenyl)-5-methyl-4-[(2-methyl-3H-benzimidazol-5-yl)iminomethyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-(3-chlorophenyl)-5-methyl-4-[(2-methyl-3H-benzimidazol-5-yl)iminomethyl]-1H-pyrazol-3-one is Cc1nc2ccc(/N=C/c3c(C)[nH]n(-c4cccc(Cl)c4)c3=O)cc2[nH]1.
What is the InChIKey of 2-(3-chlorophenyl)-5-methyl-4-[(2-methyl-3H-benzimidazol-5-yl)iminomethyl]-1H-pyrazol-3-one?
The InChIKey is IZHXBSMEBIWRAC-UFFVCSGVSA-N. The full InChI is InChI=1S/C19H16ClN5O/c1-11-16(19(26)25(24-11)15-5-3-4-13(20)8-15)10-21-14-6-7-17-18(9-14)23-12(2)22-17/h3-10,24H,1-2H3,(H,22,23)/b21-10+.
What are the key properties of 2-(3-chlorophenyl)-5-methyl-4-[(2-methyl-3H-benzimidazol-5-yl)iminomethyl]-1H-pyrazol-3-one?
2-(3-chlorophenyl)-5-methyl-4-[(2-methyl-3H-benzimidazol-5-yl)iminomethyl]-1H-pyrazol-3-one has a molecular weight of 365.82 g/mol, XLogP of 4.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-5-methyl-4-[(2-methyl-3H-benzimidazol-5-yl)iminomethyl]-1H-pyrazol-3-one is sourced from PubChem (CID 3119735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).