1-[(1-benzylpyrazol-4-yl)methyl]-3-[1-(3-propan-2-yloxyphenyl)ethyl]urea

C23H28N4O2 — CID 86996629

IUPAC1-[(1-benzylpyrazol-4-yl)methyl]-3-[1-(3-propan-2-yloxyphenyl)ethyl]urea
SMILESCC(C)Oc1cccc(C(C)NC(=O)NCc2cnn(Cc3ccccc3)c2)c1
InChIInChI=1S/C23H28N4O2/c1-17(2)29-22-11-7-10-21(12-22)18(3)26-23(28)24-13-20-14-25-27(16-20)15-19-8-5-4-6-9-19/h4-12,14,16-18H,13,15H2,1-3H3,(H2,24,26,28)
InChIKeyVUWLNCXNHHTQIJ-UHFFFAOYSA-N
MW392.50 g/mol
LogP4.28
Rot. Bonds8

About 1-[(1-benzylpyrazol-4-yl)methyl]-3-[1-(3-propan-2-yloxyphenyl)ethyl]urea

1-[(1-benzylpyrazol-4-yl)methyl]-3-[1-(3-propan-2-yloxyphenyl)ethyl]urea (PubChem CID 86996629) has the molecular formula C23H28N4O2 and a molecular weight of 392.50 g/mol. Its IUPAC name is 1-[(1-benzylpyrazol-4-yl)methyl]-3-[1-(3-propan-2-yloxyphenyl)ethyl]urea.

Molecular Properties

Compound Name1-[(1-benzylpyrazol-4-yl)methyl]-3-[1-(3-propan-2-yloxyphenyl)ethyl]urea
PubChem CID86996629
Molecular FormulaC23H28N4O2
Molecular Weight392.50 g/mol
Exact Mass392.22
IUPAC Name1-[(1-benzylpyrazol-4-yl)methyl]-3-[1-(3-propan-2-yloxyphenyl)ethyl]urea
SMILESCC(C)Oc1cccc(C(C)NC(=O)NCc2cnn(Cc3ccccc3)c2)c1
InChIInChI=1S/C23H28N4O2/c1-17(2)29-22-11-7-10-21(12-22)18(3)26-23(28)24-13-20-14-25-27(16-20)15-19-8-5-4-6-9-19/h4-12,14,16-18H,13,15H2,1-3H3,(H2,24,26,28)
InChIKeyVUWLNCXNHHTQIJ-UHFFFAOYSA-N
XLogP4.28
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1-benzylpyrazol-4-yl)methyl]-3-[1-(4-cyanophenyl)ethyl]urea
CID 86996888
1-[(1-benzylpyrazol-4-yl)methyl]-3-[(1S)-1-(furan-2-yl)ethyl]urea
CID 94166163
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[1-(3-propan-2-yloxyphenyl)ethyl]urea
CID 86994180
1-benzyl-3-[(1S)-1-(3-chlorophenyl)ethyl]urea
CID 27533669
1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]urea
CID 86970045
1-[1-(1-benzylpyrazol-4-yl)ethyl]-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea
CID 71967479
1-[1-(1-benzylpyrazol-4-yl)ethyl]-3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]urea
CID 154858095
1-[(1R)-1-phenylethyl]-3-(pyridin-3-ylmethyl)urea
CID 9115545
1-[(1R)-1-(1-benzylpyrazol-4-yl)ethyl]-3-[2-(1-hydroxycyclobutyl)ethyl]urea
CID 124854952
1-[(1S)-1-(1-benzylpyrazol-4-yl)ethyl]-3-[2-(1-hydroxycyclobutyl)ethyl]urea
CID 124854951
1-[(4-morpholin-4-ylsulfonylphenyl)methyl]-3-[1-(3-propan-2-yloxyphenyl)ethyl]urea
CID 55741388
ethyl 2-[(1-benzylpyrazol-4-yl)methylamino]propanoate
CID 61498436

Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzylpyrazol-4-yl)methyl]-3-[1-(3-propan-2-yloxyphenyl)ethyl]urea?
The IUPAC name of 1-[(1-benzylpyrazol-4-yl)methyl]-3-[1-(3-propan-2-yloxyphenyl)ethyl]urea (CID 86996629) is 1-[(1-benzylpyrazol-4-yl)methyl]-3-[1-(3-propan-2-yloxyphenyl)ethyl]urea.
What is the SMILES notation for 1-[(1-benzylpyrazol-4-yl)methyl]-3-[1-(3-propan-2-yloxyphenyl)ethyl]urea?
The canonical SMILES for 1-[(1-benzylpyrazol-4-yl)methyl]-3-[1-(3-propan-2-yloxyphenyl)ethyl]urea is CC(C)Oc1cccc(C(C)NC(=O)NCc2cnn(Cc3ccccc3)c2)c1.
What is the InChIKey of 1-[(1-benzylpyrazol-4-yl)methyl]-3-[1-(3-propan-2-yloxyphenyl)ethyl]urea?
The InChIKey is VUWLNCXNHHTQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2/c1-17(2)29-22-11-7-10-21(12-22)18(3)26-23(28)24-13-20-14-25-27(16-20)15-19-8-5-4-6-9-19/h4-12,14,16-18H,13,15H2,1-3H3,(H2,24,26,28).
What are the key properties of 1-[(1-benzylpyrazol-4-yl)methyl]-3-[1-(3-propan-2-yloxyphenyl)ethyl]urea?
1-[(1-benzylpyrazol-4-yl)methyl]-3-[1-(3-propan-2-yloxyphenyl)ethyl]urea has a molecular weight of 392.50 g/mol, XLogP of 4.28, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzylpyrazol-4-yl)methyl]-3-[1-(3-propan-2-yloxyphenyl)ethyl]urea is sourced from PubChem (CID 86996629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).