1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]urea

C21H28N6O — CID 72907928

IUPAC1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]urea
SMILESCCn1nc(C)c(CNC(=O)Nc2ccc(Cn3nc(C)cc3C)cc2)c1C
InChIInChI=1S/C21H28N6O/c1-6-26-17(5)20(16(4)25-26)12-22-21(28)23-19-9-7-18(8-10-19)13-27-15(3)11-14(2)24-27/h7-11H,6,12-13H2,1-5H3,(H2,22,23,28)
InChIKeyMCULCDJGNIMDAV-UHFFFAOYSA-N
MW380.50 g/mol
LogP3.70
Rot. Bonds6

About 1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]urea

1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]urea (PubChem CID 72907928) has the molecular formula C21H28N6O and a molecular weight of 380.50 g/mol. Its IUPAC name is 1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]urea.

Molecular Properties

Compound Name1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]urea
PubChem CID72907928
Molecular FormulaC21H28N6O
Molecular Weight380.50 g/mol
Exact Mass380.23
IUPAC Name1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]urea
SMILESCCn1nc(C)c(CNC(=O)Nc2ccc(Cn3nc(C)cc3C)cc2)c1C
InChIInChI=1S/C21H28N6O/c1-6-26-17(5)20(16(4)25-26)12-22-21(28)23-19-9-7-18(8-10-19)13-27-15(3)11-14(2)24-27/h7-11H,6,12-13H2,1-5H3,(H2,22,23,28)
InChIKeyMCULCDJGNIMDAV-UHFFFAOYSA-N
XLogP3.70
TPSA76.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(4-ethylphenyl)urea
CID 20964106
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(4-chlorophenyl)urea
CID 27870285
1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(4-methoxy-3-methylphenyl)urea
CID 56824173
1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[(3-propyl-1,2-oxazol-5-yl)methyl]urea
CID 72898179
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(4-pyrazol-1-ylphenyl)urea
CID 112825576
5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylcarbamoylamino]-2-fluoro-N-methylbenzamide
CID 56824177
1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 20964133
1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[(2R)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]urea
CID 97443871
N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N'-(4-hydroxyphenyl)oxamide
CID 45493739
1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(2-methylphenyl)urea
CID 20964116
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 19282557
5-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(1-ethyl-3,5-dimethylpyrazol-4-yl)furan-2-carboxamide
CID 4770745

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]urea?
The IUPAC name of 1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]urea (CID 72907928) is 1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]urea.
What is the SMILES notation for 1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]urea?
The canonical SMILES for 1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]urea is CCn1nc(C)c(CNC(=O)Nc2ccc(Cn3nc(C)cc3C)cc2)c1C.
What is the InChIKey of 1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]urea?
The InChIKey is MCULCDJGNIMDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O/c1-6-26-17(5)20(16(4)25-26)12-22-21(28)23-19-9-7-18(8-10-19)13-27-15(3)11-14(2)24-27/h7-11H,6,12-13H2,1-5H3,(H2,22,23,28).
What are the key properties of 1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]urea?
1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]urea has a molecular weight of 380.50 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]urea is sourced from PubChem (CID 72907928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).