1-[(4-methoxyphenyl)methyl]-5-methyl-2-[(2S)-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]imidazole

C21H27N5O — CID 164639377

IUPAC1-[(4-methoxyphenyl)methyl]-5-methyl-2-[(2S)-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]imidazole
SMILESCOc1ccc(Cn2c(C)cnc2[C@@H]2CCCN2Cc2cnn(C)c2)cc1
InChIInChI=1S/C21H27N5O/c1-16-11-22-21(26(16)15-17-6-8-19(27-3)9-7-17)20-5-4-10-25(20)14-18-12-23-24(2)13-18/h6-9,11-13,20H,4-5,10,14-15H2,1-3H3/t20-/m0/s1
InChIKeyUWXZZKOPQCLTIN-FQEVSTJZSA-N
MW365.48 g/mol
LogP3.32
Rot. Bonds6

About 1-[(4-methoxyphenyl)methyl]-5-methyl-2-[(2S)-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]imidazole

1-[(4-methoxyphenyl)methyl]-5-methyl-2-[(2S)-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]imidazole (PubChem CID 164639377) has the molecular formula C21H27N5O and a molecular weight of 365.48 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-5-methyl-2-[(2S)-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]imidazole.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-5-methyl-2-[(2S)-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]imidazole
PubChem CID164639377
Molecular FormulaC21H27N5O
Molecular Weight365.48 g/mol
Exact Mass365.22
IUPAC Name1-[(4-methoxyphenyl)methyl]-5-methyl-2-[(2S)-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]imidazole
SMILESCOc1ccc(Cn2c(C)cnc2[C@@H]2CCCN2Cc2cnn(C)c2)cc1
InChIInChI=1S/C21H27N5O/c1-16-11-22-21(26(16)15-17-6-8-19(27-3)9-7-17)20-5-4-10-25(20)14-18-12-23-24(2)13-18/h6-9,11-13,20H,4-5,10,14-15H2,1-3H3/t20-/m0/s1
InChIKeyUWXZZKOPQCLTIN-FQEVSTJZSA-N
XLogP3.32
TPSA48.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-5-methyl-2-[(2S)-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]imidazole?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-5-methyl-2-[(2S)-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]imidazole (CID 164639377) is 1-[(4-methoxyphenyl)methyl]-5-methyl-2-[(2S)-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]imidazole.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-5-methyl-2-[(2S)-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]imidazole?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-5-methyl-2-[(2S)-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]imidazole is COc1ccc(Cn2c(C)cnc2[C@@H]2CCCN2Cc2cnn(C)c2)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-5-methyl-2-[(2S)-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]imidazole?
The InChIKey is UWXZZKOPQCLTIN-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H27N5O/c1-16-11-22-21(26(16)15-17-6-8-19(27-3)9-7-17)20-5-4-10-25(20)14-18-12-23-24(2)13-18/h6-9,11-13,20H,4-5,10,14-15H2,1-3H3/t20-/m0/s1.
What are the key properties of 1-[(4-methoxyphenyl)methyl]-5-methyl-2-[(2S)-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]imidazole?
1-[(4-methoxyphenyl)methyl]-5-methyl-2-[(2S)-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]imidazole has a molecular weight of 365.48 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-5-methyl-2-[(2S)-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]imidazole is sourced from PubChem (CID 164639377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).