2-[1-[[4-(4,6-dichloro-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid

C23H22Cl2N4O2 — CID 122198014

IUPAC2-[1-[[4-(4,6-dichloro-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(-c3nc4c(Cl)cc(Cl)cc4[nH]3)cc2)c(CC)c1CC(=O)O
InChIInChI=1S/C23H22Cl2N4O2/c1-3-18-16(11-21(30)31)20(4-2)29(28-18)12-13-5-7-14(8-6-13)23-26-19-10-15(24)9-17(25)22(19)27-23/h5-10H,3-4,11-12H2,1-2H3,(H,26,27)(H,30,31)
InChIKeyGQBNJZFICPCPRN-UHFFFAOYSA-N
MW457.36 g/mol
LogP5.53
Rot. Bonds7

About 2-[1-[[4-(4,6-dichloro-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid

2-[1-[[4-(4,6-dichloro-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid (PubChem CID 122198014) has the molecular formula C23H22Cl2N4O2 and a molecular weight of 457.36 g/mol. Its IUPAC name is 2-[1-[[4-(4,6-dichloro-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[4-(4,6-dichloro-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
PubChem CID122198014
Molecular FormulaC23H22Cl2N4O2
Molecular Weight457.36 g/mol
Exact Mass456.11
IUPAC Name2-[1-[[4-(4,6-dichloro-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(-c3nc4c(Cl)cc(Cl)cc4[nH]3)cc2)c(CC)c1CC(=O)O
InChIInChI=1S/C23H22Cl2N4O2/c1-3-18-16(11-21(30)31)20(4-2)29(28-18)12-13-5-7-14(8-6-13)23-26-19-10-15(24)9-17(25)22(19)27-23/h5-10H,3-4,11-12H2,1-2H3,(H,26,27)(H,30,31)
InChIKeyGQBNJZFICPCPRN-UHFFFAOYSA-N
XLogP5.53
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.36
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-(4,6-dichloro-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[4-(4,6-dichloro-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid (CID 122198014) is 2-[1-[[4-(4,6-dichloro-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[4-(4,6-dichloro-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[4-(4,6-dichloro-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid is CCc1nn(Cc2ccc(-c3nc4c(Cl)cc(Cl)cc4[nH]3)cc2)c(CC)c1CC(=O)O.
What is the InChIKey of 2-[1-[[4-(4,6-dichloro-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The InChIKey is GQBNJZFICPCPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N4O2/c1-3-18-16(11-21(30)31)20(4-2)29(28-18)12-13-5-7-14(8-6-13)23-26-19-10-15(24)9-17(25)22(19)27-23/h5-10H,3-4,11-12H2,1-2H3,(H,26,27)(H,30,31).
What are the key properties of 2-[1-[[4-(4,6-dichloro-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
2-[1-[[4-(4,6-dichloro-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid has a molecular weight of 457.36 g/mol, XLogP of 5.53, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-(4,6-dichloro-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 122198014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).