1-[(3-methoxyphenyl)methyl]-1-methyl-3-[4-(1H-pyrazol-4-yl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]urea

C25H31N5O3 — CID 71651215

IUPAC1-[(3-methoxyphenyl)methyl]-1-methyl-3-[4-(1H-pyrazol-4-yl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]urea
SMILESCOc1cccc(CN(C)C(=O)Nc2ccc(-c3cn[nH]c3)cc2OCCN2CCCC2)c1
InChIInChI=1S/C25H31N5O3/c1-29(18-19-6-5-7-22(14-19)32-2)25(31)28-23-9-8-20(21-16-26-27-17-21)15-24(23)33-13-12-30-10-3-4-11-30/h5-9,14-17H,3-4,10-13,18H2,1-2H3,(H,26,27)(H,28,31)
InChIKeyIZMNGXVMYXHMOP-UHFFFAOYSA-N
MW449.56 g/mol
LogP4.22
Rot. Bonds9

About 1-[(3-methoxyphenyl)methyl]-1-methyl-3-[4-(1H-pyrazol-4-yl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]urea

1-[(3-methoxyphenyl)methyl]-1-methyl-3-[4-(1H-pyrazol-4-yl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]urea (PubChem CID 71651215) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is 1-[(3-methoxyphenyl)methyl]-1-methyl-3-[4-(1H-pyrazol-4-yl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[(3-methoxyphenyl)methyl]-1-methyl-3-[4-(1H-pyrazol-4-yl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]urea
PubChem CID71651215
Molecular FormulaC25H31N5O3
Molecular Weight449.56 g/mol
Exact Mass449.24
IUPAC Name1-[(3-methoxyphenyl)methyl]-1-methyl-3-[4-(1H-pyrazol-4-yl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]urea
SMILESCOc1cccc(CN(C)C(=O)Nc2ccc(-c3cn[nH]c3)cc2OCCN2CCCC2)c1
InChIInChI=1S/C25H31N5O3/c1-29(18-19-6-5-7-22(14-19)32-2)25(31)28-23-9-8-20(21-16-26-27-17-21)15-24(23)33-13-12-30-10-3-4-11-30/h5-9,14-17H,3-4,10-13,18H2,1-2H3,(H,26,27)(H,28,31)
InChIKeyIZMNGXVMYXHMOP-UHFFFAOYSA-N
XLogP4.22
TPSA82.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxyphenyl)methyl]-1-methyl-3-[4-(1H-pyrazol-4-yl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]urea?
The IUPAC name of 1-[(3-methoxyphenyl)methyl]-1-methyl-3-[4-(1H-pyrazol-4-yl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]urea (CID 71651215) is 1-[(3-methoxyphenyl)methyl]-1-methyl-3-[4-(1H-pyrazol-4-yl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]urea.
What is the SMILES notation for 1-[(3-methoxyphenyl)methyl]-1-methyl-3-[4-(1H-pyrazol-4-yl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]urea?
The canonical SMILES for 1-[(3-methoxyphenyl)methyl]-1-methyl-3-[4-(1H-pyrazol-4-yl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]urea is COc1cccc(CN(C)C(=O)Nc2ccc(-c3cn[nH]c3)cc2OCCN2CCCC2)c1.
What is the InChIKey of 1-[(3-methoxyphenyl)methyl]-1-methyl-3-[4-(1H-pyrazol-4-yl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]urea?
The InChIKey is IZMNGXVMYXHMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3/c1-29(18-19-6-5-7-22(14-19)32-2)25(31)28-23-9-8-20(21-16-26-27-17-21)15-24(23)33-13-12-30-10-3-4-11-30/h5-9,14-17H,3-4,10-13,18H2,1-2H3,(H,26,27)(H,28,31).
What are the key properties of 1-[(3-methoxyphenyl)methyl]-1-methyl-3-[4-(1H-pyrazol-4-yl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]urea?
1-[(3-methoxyphenyl)methyl]-1-methyl-3-[4-(1H-pyrazol-4-yl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]urea has a molecular weight of 449.56 g/mol, XLogP of 4.22, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxyphenyl)methyl]-1-methyl-3-[4-(1H-pyrazol-4-yl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]urea is sourced from PubChem (CID 71651215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).