1-[(2S)-butan-2-yl]-3-ethyl-1-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]urea

C25H32N4O3 — CID 93136484

IUPAC1-[(2S)-butan-2-yl]-3-ethyl-1-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]urea
SMILESCCNC(=O)N(Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1OC)[C@@H](C)CC
InChIInChI=1S/C25H32N4O3/c1-6-18(3)29(25(30)26-7-2)17-20-23(19-13-9-8-10-14-19)27-28(4)24(20)32-22-16-12-11-15-21(22)31-5/h8-16,18H,6-7,17H2,1-5H3,(H,26,30)/t18-/m0/s1
InChIKeyIFXYDHHMOSTFIH-SFHVURJKSA-N
MW436.56 g/mol
LogP5.22
Rot. Bonds9

About 1-[(2S)-butan-2-yl]-3-ethyl-1-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]urea

1-[(2S)-butan-2-yl]-3-ethyl-1-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]urea (PubChem CID 93136484) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is 1-[(2S)-butan-2-yl]-3-ethyl-1-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]urea.

Molecular Properties

Compound Name1-[(2S)-butan-2-yl]-3-ethyl-1-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]urea
PubChem CID93136484
Molecular FormulaC25H32N4O3
Molecular Weight436.56 g/mol
Exact Mass436.25
IUPAC Name1-[(2S)-butan-2-yl]-3-ethyl-1-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]urea
SMILESCCNC(=O)N(Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1OC)[C@@H](C)CC
InChIInChI=1S/C25H32N4O3/c1-6-18(3)29(25(30)26-7-2)17-20-23(19-13-9-8-10-14-19)27-28(4)24(20)32-22-16-12-11-15-21(22)31-5/h8-16,18H,6-7,17H2,1-5H3,(H,26,30)/t18-/m0/s1
InChIKeyIFXYDHHMOSTFIH-SFHVURJKSA-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-[(2S)-butan-2-yl]-3-ethyl-1-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]urea?
The IUPAC name of 1-[(2S)-butan-2-yl]-3-ethyl-1-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]urea (CID 93136484) is 1-[(2S)-butan-2-yl]-3-ethyl-1-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]urea.
What is the SMILES notation for 1-[(2S)-butan-2-yl]-3-ethyl-1-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]urea?
The canonical SMILES for 1-[(2S)-butan-2-yl]-3-ethyl-1-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]urea is CCNC(=O)N(Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1OC)[C@@H](C)CC.
What is the InChIKey of 1-[(2S)-butan-2-yl]-3-ethyl-1-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]urea?
The InChIKey is IFXYDHHMOSTFIH-SFHVURJKSA-N. The full InChI is InChI=1S/C25H32N4O3/c1-6-18(3)29(25(30)26-7-2)17-20-23(19-13-9-8-10-14-19)27-28(4)24(20)32-22-16-12-11-15-21(22)31-5/h8-16,18H,6-7,17H2,1-5H3,(H,26,30)/t18-/m0/s1.
What are the key properties of 1-[(2S)-butan-2-yl]-3-ethyl-1-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]urea?
1-[(2S)-butan-2-yl]-3-ethyl-1-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]urea 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-[(2S)-butan-2-yl]-3-ethyl-1-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]urea is sourced from PubChem (CID 93136484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).