1-[2-[(4-propan-2-ylphenyl)methyl]pyrazol-3-yl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea

C21H28N6O — CID 166228034

IUPAC1-[2-[(4-propan-2-ylphenyl)methyl]pyrazol-3-yl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea
SMILESCc1nn(C)c(C)c1CNC(=O)Nc1ccnn1Cc1ccc(C(C)C)cc1
InChIInChI=1S/C21H28N6O/c1-14(2)18-8-6-17(7-9-18)13-27-20(10-11-23-27)24-21(28)22-12-19-15(3)25-26(5)16(19)4/h6-11,14H,12-13H2,1-5H3,(H2,22,24,28)
InChIKeyCSWNXBLUOKZJAP-UHFFFAOYSA-N
MW380.50 g/mol
LogP3.73
Rot. Bonds6

About 1-[2-[(4-propan-2-ylphenyl)methyl]pyrazol-3-yl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea

1-[2-[(4-propan-2-ylphenyl)methyl]pyrazol-3-yl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea (PubChem CID 166228034) has the molecular formula C21H28N6O and a molecular weight of 380.50 g/mol. Its IUPAC name is 1-[2-[(4-propan-2-ylphenyl)methyl]pyrazol-3-yl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea.

Molecular Properties

Compound Name1-[2-[(4-propan-2-ylphenyl)methyl]pyrazol-3-yl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea
PubChem CID166228034
Molecular FormulaC21H28N6O
Molecular Weight380.50 g/mol
Exact Mass380.23
IUPAC Name1-[2-[(4-propan-2-ylphenyl)methyl]pyrazol-3-yl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea
SMILESCc1nn(C)c(C)c1CNC(=O)Nc1ccnn1Cc1ccc(C(C)C)cc1
InChIInChI=1S/C21H28N6O/c1-14(2)18-8-6-17(7-9-18)13-27-20(10-11-23-27)24-21(28)22-12-19-15(3)25-26(5)16(19)4/h6-11,14H,12-13H2,1-5H3,(H2,22,24,28)
InChIKeyCSWNXBLUOKZJAP-UHFFFAOYSA-N
XLogP3.73
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 ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[2-[(4-propan-2-ylphenyl)methyl]pyrazol-3-yl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea with MolForge

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Related Compounds

N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 86914651
1-(2-chloro-4-methylphenyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea
CID 20964053
2-(5-methylpyrazol-1-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide
CID 19282263
N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 30037469
N-[[3,5-dimethyl-1-[(4-propan-2-ylphenyl)methyl]pyrazol-4-yl]methyl]ethanamine
CID 43647830
N-[2-hydroxy-2-(2-methylphenyl)ethyl]-N'-[2-[(4-propan-2-ylphenyl)methyl]pyrazol-3-yl]oxamide
CID 71907545
2-(4-chloro-5-methylpyrazol-1-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide
CID 19282269
1-(2-bromophenyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea
CID 20964064
1-[(4-methylphenyl)methyl]-3-(2-methylpyrazol-3-yl)urea
CID 108813684
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(4-chlorophenyl)urea
CID 27870285
[2-oxo-2-[[2-[(4-propan-2-ylphenyl)methyl]pyrazol-3-yl]amino]ethyl] 1-pyridin-4-ylpyrazole-3-carboxylate
CID 166233455
2-chloro-5-propan-2-yl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,3-thiazole-4-carboxamide
CID 71700812

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-propan-2-ylphenyl)methyl]pyrazol-3-yl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea?
The IUPAC name of 1-[2-[(4-propan-2-ylphenyl)methyl]pyrazol-3-yl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea (CID 166228034) is 1-[2-[(4-propan-2-ylphenyl)methyl]pyrazol-3-yl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea.
What is the SMILES notation for 1-[2-[(4-propan-2-ylphenyl)methyl]pyrazol-3-yl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea?
The canonical SMILES for 1-[2-[(4-propan-2-ylphenyl)methyl]pyrazol-3-yl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea is Cc1nn(C)c(C)c1CNC(=O)Nc1ccnn1Cc1ccc(C(C)C)cc1.
What is the InChIKey of 1-[2-[(4-propan-2-ylphenyl)methyl]pyrazol-3-yl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea?
The InChIKey is CSWNXBLUOKZJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O/c1-14(2)18-8-6-17(7-9-18)13-27-20(10-11-23-27)24-21(28)22-12-19-15(3)25-26(5)16(19)4/h6-11,14H,12-13H2,1-5H3,(H2,22,24,28).
What are the key properties of 1-[2-[(4-propan-2-ylphenyl)methyl]pyrazol-3-yl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea?
1-[2-[(4-propan-2-ylphenyl)methyl]pyrazol-3-yl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea has a molecular weight of 380.50 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-propan-2-ylphenyl)methyl]pyrazol-3-yl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea is sourced from PubChem (CID 166228034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).