N-[[5-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl]-1-imidazol-1-yl-3,3-dimethylbutan-2-amine

C21H29N5O2 — CID 45179146

IUPACN-[[5-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl]-1-imidazol-1-yl-3,3-dimethylbutan-2-amine
SMILESCOc1ccc(-c2[nH]ncc2CNC(Cn2ccnc2)C(C)(C)C)c(OC)c1
InChIInChI=1S/C21H29N5O2/c1-21(2,3)19(13-26-9-8-22-14-26)23-11-15-12-24-25-20(15)17-7-6-16(27-4)10-18(17)28-5/h6-10,12,14,19,23H,11,13H2,1-5H3,(H,24,25)
InChIKeyHQDDGRDJNDJQLM-UHFFFAOYSA-N
MW383.50 g/mol
LogP3.49
Rot. Bonds8

About N-[[5-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl]-1-imidazol-1-yl-3,3-dimethylbutan-2-amine

N-[[5-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl]-1-imidazol-1-yl-3,3-dimethylbutan-2-amine (PubChem CID 45179146) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is N-[[5-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl]-1-imidazol-1-yl-3,3-dimethylbutan-2-amine.

Molecular Properties

Compound NameN-[[5-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl]-1-imidazol-1-yl-3,3-dimethylbutan-2-amine
PubChem CID45179146
Molecular FormulaC21H29N5O2
Molecular Weight383.50 g/mol
Exact Mass383.23
IUPAC NameN-[[5-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl]-1-imidazol-1-yl-3,3-dimethylbutan-2-amine
SMILESCOc1ccc(-c2[nH]ncc2CNC(Cn2ccnc2)C(C)(C)C)c(OC)c1
InChIInChI=1S/C21H29N5O2/c1-21(2,3)19(13-26-9-8-22-14-26)23-11-15-12-24-25-20(15)17-7-6-16(27-4)10-18(17)28-5/h6-10,12,14,19,23H,11,13H2,1-5H3,(H,24,25)
InChIKeyHQDDGRDJNDJQLM-UHFFFAOYSA-N
XLogP3.49
TPSA76.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl]-1-imidazol-1-yl-3,3-dimethylbutan-2-amine?
The IUPAC name of N-[[5-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl]-1-imidazol-1-yl-3,3-dimethylbutan-2-amine (CID 45179146) is N-[[5-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl]-1-imidazol-1-yl-3,3-dimethylbutan-2-amine.
What is the SMILES notation for N-[[5-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl]-1-imidazol-1-yl-3,3-dimethylbutan-2-amine?
The canonical SMILES for N-[[5-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl]-1-imidazol-1-yl-3,3-dimethylbutan-2-amine is COc1ccc(-c2[nH]ncc2CNC(Cn2ccnc2)C(C)(C)C)c(OC)c1.
What is the InChIKey of N-[[5-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl]-1-imidazol-1-yl-3,3-dimethylbutan-2-amine?
The InChIKey is HQDDGRDJNDJQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2/c1-21(2,3)19(13-26-9-8-22-14-26)23-11-15-12-24-25-20(15)17-7-6-16(27-4)10-18(17)28-5/h6-10,12,14,19,23H,11,13H2,1-5H3,(H,24,25).
What are the key properties of N-[[5-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl]-1-imidazol-1-yl-3,3-dimethylbutan-2-amine?
N-[[5-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl]-1-imidazol-1-yl-3,3-dimethylbutan-2-amine has a molecular weight of 383.50 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl]-1-imidazol-1-yl-3,3-dimethylbutan-2-amine is sourced from PubChem (CID 45179146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).