1-[5-amino-4-(3,4-dimethoxyanilino)-1H-pyrazol-3-yl]-3-[2-(1H-imidazol-5-yl)ethyl]urea

C17H22N8O3 — CID 10221743

IUPAC1-[5-amino-4-(3,4-dimethoxyanilino)-1H-pyrazol-3-yl]-3-[2-(1H-imidazol-5-yl)ethyl]urea
SMILESCOc1ccc(Nc2c(NC(=O)NCCc3cnc[nH]3)n[nH]c2N)cc1OC
InChIInChI=1S/C17H22N8O3/c1-27-12-4-3-10(7-13(12)28-2)22-14-15(18)24-25-16(14)23-17(26)20-6-5-11-8-19-9-21-11/h3-4,7-9,22H,5-6H2,1-2H3,(H,19,21)(H5,18,20,23,24,25,26)
InChIKeyLUJBVAHEWXXISG-UHFFFAOYSA-N
MW386.42 g/mol
LogP1.84
Rot. Bonds8

About 1-[5-amino-4-(3,4-dimethoxyanilino)-1H-pyrazol-3-yl]-3-[2-(1H-imidazol-5-yl)ethyl]urea

1-[5-amino-4-(3,4-dimethoxyanilino)-1H-pyrazol-3-yl]-3-[2-(1H-imidazol-5-yl)ethyl]urea (PubChem CID 10221743) has the molecular formula C17H22N8O3 and a molecular weight of 386.42 g/mol. Its IUPAC name is 1-[5-amino-4-(3,4-dimethoxyanilino)-1H-pyrazol-3-yl]-3-[2-(1H-imidazol-5-yl)ethyl]urea.

Molecular Properties

Compound Name1-[5-amino-4-(3,4-dimethoxyanilino)-1H-pyrazol-3-yl]-3-[2-(1H-imidazol-5-yl)ethyl]urea
PubChem CID10221743
Molecular FormulaC17H22N8O3
Molecular Weight386.42 g/mol
Exact Mass386.18
IUPAC Name1-[5-amino-4-(3,4-dimethoxyanilino)-1H-pyrazol-3-yl]-3-[2-(1H-imidazol-5-yl)ethyl]urea
SMILESCOc1ccc(Nc2c(NC(=O)NCCc3cnc[nH]3)n[nH]c2N)cc1OC
InChIInChI=1S/C17H22N8O3/c1-27-12-4-3-10(7-13(12)28-2)22-14-15(18)24-25-16(14)23-17(26)20-6-5-11-8-19-9-21-11/h3-4,7-9,22H,5-6H2,1-2H3,(H,19,21)(H5,18,20,23,24,25,26)
InChIKeyLUJBVAHEWXXISG-UHFFFAOYSA-N
XLogP1.84
TPSA155.00 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.42
LogP ≤ 51.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-amino-4-(3,4-dimethoxyanilino)-1H-pyrazol-3-yl]-3-[2-(1H-imidazol-5-yl)ethyl]urea?
The IUPAC name of 1-[5-amino-4-(3,4-dimethoxyanilino)-1H-pyrazol-3-yl]-3-[2-(1H-imidazol-5-yl)ethyl]urea (CID 10221743) is 1-[5-amino-4-(3,4-dimethoxyanilino)-1H-pyrazol-3-yl]-3-[2-(1H-imidazol-5-yl)ethyl]urea.
What is the SMILES notation for 1-[5-amino-4-(3,4-dimethoxyanilino)-1H-pyrazol-3-yl]-3-[2-(1H-imidazol-5-yl)ethyl]urea?
The canonical SMILES for 1-[5-amino-4-(3,4-dimethoxyanilino)-1H-pyrazol-3-yl]-3-[2-(1H-imidazol-5-yl)ethyl]urea is COc1ccc(Nc2c(NC(=O)NCCc3cnc[nH]3)n[nH]c2N)cc1OC.
What is the InChIKey of 1-[5-amino-4-(3,4-dimethoxyanilino)-1H-pyrazol-3-yl]-3-[2-(1H-imidazol-5-yl)ethyl]urea?
The InChIKey is LUJBVAHEWXXISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N8O3/c1-27-12-4-3-10(7-13(12)28-2)22-14-15(18)24-25-16(14)23-17(26)20-6-5-11-8-19-9-21-11/h3-4,7-9,22H,5-6H2,1-2H3,(H,19,21)(H5,18,20,23,24,25,26).
What are the key properties of 1-[5-amino-4-(3,4-dimethoxyanilino)-1H-pyrazol-3-yl]-3-[2-(1H-imidazol-5-yl)ethyl]urea?
1-[5-amino-4-(3,4-dimethoxyanilino)-1H-pyrazol-3-yl]-3-[2-(1H-imidazol-5-yl)ethyl]urea has a molecular weight of 386.42 g/mol, XLogP of 1.84, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-amino-4-(3,4-dimethoxyanilino)-1H-pyrazol-3-yl]-3-[2-(1H-imidazol-5-yl)ethyl]urea is sourced from PubChem (CID 10221743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).