1-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-3-propan-2-yl-1-propylurea

C25H32N4O3 — CID 51069846

IUPAC1-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-3-propan-2-yl-1-propylurea
SMILESCCCN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1OC)C(=O)NC(C)C
InChIInChI=1S/C25H32N4O3/c1-6-16-29(25(30)26-18(2)3)17-20-23(19-12-8-7-9-13-19)27-28(4)24(20)32-22-15-11-10-14-21(22)31-5/h7-15,18H,6,16-17H2,1-5H3,(H,26,30)
InChIKeyNSLGANOSSZTJHW-UHFFFAOYSA-N
MW436.56 g/mol
LogP5.22
Rot. Bonds9

About 1-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-3-propan-2-yl-1-propylurea

1-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-3-propan-2-yl-1-propylurea (PubChem CID 51069846) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is 1-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-3-propan-2-yl-1-propylurea.

Molecular Properties

Compound Name1-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-3-propan-2-yl-1-propylurea
PubChem CID51069846
Molecular FormulaC25H32N4O3
Molecular Weight436.56 g/mol
Exact Mass436.25
IUPAC Name1-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-3-propan-2-yl-1-propylurea
SMILESCCCN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1OC)C(=O)NC(C)C
InChIInChI=1S/C25H32N4O3/c1-6-16-29(25(30)26-18(2)3)17-20-23(19-12-8-7-9-13-19)27-28(4)24(20)32-22-15-11-10-14-21(22)31-5/h7-15,18H,6,16-17H2,1-5H3,(H,26,30)
InChIKeyNSLGANOSSZTJHW-UHFFFAOYSA-N
XLogP5.22
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.56
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-3-propan-2-yl-1-propylurea?
The IUPAC name of 1-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-3-propan-2-yl-1-propylurea (CID 51069846) is 1-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-3-propan-2-yl-1-propylurea.
What is the SMILES notation for 1-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-3-propan-2-yl-1-propylurea?
The canonical SMILES for 1-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-3-propan-2-yl-1-propylurea is CCCN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1OC)C(=O)NC(C)C.
What is the InChIKey of 1-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-3-propan-2-yl-1-propylurea?
The InChIKey is NSLGANOSSZTJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3/c1-6-16-29(25(30)26-18(2)3)17-20-23(19-12-8-7-9-13-19)27-28(4)24(20)32-22-15-11-10-14-21(22)31-5/h7-15,18H,6,16-17H2,1-5H3,(H,26,30).
What are the key properties of 1-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-3-propan-2-yl-1-propylurea?
1-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-3-propan-2-yl-1-propylurea has a molecular weight of 436.56 g/mol, XLogP of 5.22, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-3-propan-2-yl-1-propylurea is sourced from PubChem (CID 51069846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).