1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(4-propoxyphenyl)methyl]urea

C20H30N4O2 — CID 87004124

IUPAC1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(4-propoxyphenyl)methyl]urea
SMILESCCCOc1ccc(CNC(=O)NCC(C)Cn2nc(C)cc2C)cc1
InChIInChI=1S/C20H30N4O2/c1-5-10-26-19-8-6-18(7-9-19)13-22-20(25)21-12-15(2)14-24-17(4)11-16(3)23-24/h6-9,11,15H,5,10,12-14H2,1-4H3,(H2,21,22,25)
InChIKeyVGKUNBKZDJXKTN-UHFFFAOYSA-N
MW358.49 g/mol
LogP3.42
Rot. Bonds9

About 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(4-propoxyphenyl)methyl]urea

1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(4-propoxyphenyl)methyl]urea (PubChem CID 87004124) has the molecular formula C20H30N4O2 and a molecular weight of 358.49 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(4-propoxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(4-propoxyphenyl)methyl]urea
PubChem CID87004124
Molecular FormulaC20H30N4O2
Molecular Weight358.49 g/mol
Exact Mass358.24
IUPAC Name1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(4-propoxyphenyl)methyl]urea
SMILESCCCOc1ccc(CNC(=O)NCC(C)Cn2nc(C)cc2C)cc1
InChIInChI=1S/C20H30N4O2/c1-5-10-26-19-8-6-18(7-9-19)13-22-20(25)21-12-15(2)14-24-17(4)11-16(3)23-24/h6-9,11,15H,5,10,12-14H2,1-4H3,(H2,21,22,25)
InChIKeyVGKUNBKZDJXKTN-UHFFFAOYSA-N
XLogP3.42
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]urea
CID 86996696
4-[[[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]carbamoylamino]methyl]-N,N-dimethylbenzamide
CID 86995154
1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111870823
1-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(5-methylthiophen-2-yl)methyl]urea
CID 51959587
1-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
CID 94047921
1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 111618588
(2S)-N-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylbutanamide
CID 94185912
1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[2-hydroxy-2-(2-methylphenyl)ethyl]urea
CID 111119580
1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(1-hydroxycyclohexyl)methyl]urea
CID 110936610
1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-(3-hydroxy-4-methylpentyl)urea
CID 111504956
2-(3,5-dimethylpyrazol-1-yl)-1-(4-propoxyphenyl)ethanamine
CID 16783595
(E)-N-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylpent-2-enamide
CID 94186074

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(4-propoxyphenyl)methyl]urea?
The IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(4-propoxyphenyl)methyl]urea (CID 87004124) is 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(4-propoxyphenyl)methyl]urea.
What is the SMILES notation for 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(4-propoxyphenyl)methyl]urea?
The canonical SMILES for 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(4-propoxyphenyl)methyl]urea is CCCOc1ccc(CNC(=O)NCC(C)Cn2nc(C)cc2C)cc1.
What is the InChIKey of 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(4-propoxyphenyl)methyl]urea?
The InChIKey is VGKUNBKZDJXKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O2/c1-5-10-26-19-8-6-18(7-9-19)13-22-20(25)21-12-15(2)14-24-17(4)11-16(3)23-24/h6-9,11,15H,5,10,12-14H2,1-4H3,(H2,21,22,25).
What are the key properties of 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(4-propoxyphenyl)methyl]urea?
1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(4-propoxyphenyl)methyl]urea has a molecular weight of 358.49 g/mol, XLogP of 3.42, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(4-propoxyphenyl)methyl]urea is sourced from PubChem (CID 87004124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).