1-(2-methylpropyl)-1-[(1-methylpyrazol-4-yl)methyl]-3-[(3-pyrazol-1-ylphenyl)methyl]urea

C20H26N6O — CID 119071914

IUPAC1-(2-methylpropyl)-1-[(1-methylpyrazol-4-yl)methyl]-3-[(3-pyrazol-1-ylphenyl)methyl]urea
SMILESCC(C)CN(Cc1cnn(C)c1)C(=O)NCc1cccc(-n2cccn2)c1
InChIInChI=1S/C20H26N6O/c1-16(2)13-25(15-18-12-23-24(3)14-18)20(27)21-11-17-6-4-7-19(10-17)26-9-5-8-22-26/h4-10,12,14,16H,11,13,15H2,1-3H3,(H,21,27)
InChIKeyFIWHLRCZYRXLAD-UHFFFAOYSA-N
MW366.47 g/mol
LogP2.97
Rot. Bonds7

About 1-(2-methylpropyl)-1-[(1-methylpyrazol-4-yl)methyl]-3-[(3-pyrazol-1-ylphenyl)methyl]urea

1-(2-methylpropyl)-1-[(1-methylpyrazol-4-yl)methyl]-3-[(3-pyrazol-1-ylphenyl)methyl]urea (PubChem CID 119071914) has the molecular formula C20H26N6O and a molecular weight of 366.47 g/mol. Its IUPAC name is 1-(2-methylpropyl)-1-[(1-methylpyrazol-4-yl)methyl]-3-[(3-pyrazol-1-ylphenyl)methyl]urea.

Molecular Properties

Compound Name1-(2-methylpropyl)-1-[(1-methylpyrazol-4-yl)methyl]-3-[(3-pyrazol-1-ylphenyl)methyl]urea
PubChem CID119071914
Molecular FormulaC20H26N6O
Molecular Weight366.47 g/mol
Exact Mass366.22
IUPAC Name1-(2-methylpropyl)-1-[(1-methylpyrazol-4-yl)methyl]-3-[(3-pyrazol-1-ylphenyl)methyl]urea
SMILESCC(C)CN(Cc1cnn(C)c1)C(=O)NCc1cccc(-n2cccn2)c1
InChIInChI=1S/C20H26N6O/c1-16(2)13-25(15-18-12-23-24(3)14-18)20(27)21-11-17-6-4-7-19(10-17)26-9-5-8-22-26/h4-10,12,14,16H,11,13,15H2,1-3H3,(H,21,27)
InChIKeyFIWHLRCZYRXLAD-UHFFFAOYSA-N
XLogP2.97
TPSA67.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-1-[(1-methylpyrazol-4-yl)methyl]-3-[(3-pyrazol-1-ylphenyl)methyl]urea?
The IUPAC name of 1-(2-methylpropyl)-1-[(1-methylpyrazol-4-yl)methyl]-3-[(3-pyrazol-1-ylphenyl)methyl]urea (CID 119071914) is 1-(2-methylpropyl)-1-[(1-methylpyrazol-4-yl)methyl]-3-[(3-pyrazol-1-ylphenyl)methyl]urea.
What is the SMILES notation for 1-(2-methylpropyl)-1-[(1-methylpyrazol-4-yl)methyl]-3-[(3-pyrazol-1-ylphenyl)methyl]urea?
The canonical SMILES for 1-(2-methylpropyl)-1-[(1-methylpyrazol-4-yl)methyl]-3-[(3-pyrazol-1-ylphenyl)methyl]urea is CC(C)CN(Cc1cnn(C)c1)C(=O)NCc1cccc(-n2cccn2)c1.
What is the InChIKey of 1-(2-methylpropyl)-1-[(1-methylpyrazol-4-yl)methyl]-3-[(3-pyrazol-1-ylphenyl)methyl]urea?
The InChIKey is FIWHLRCZYRXLAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O/c1-16(2)13-25(15-18-12-23-24(3)14-18)20(27)21-11-17-6-4-7-19(10-17)26-9-5-8-22-26/h4-10,12,14,16H,11,13,15H2,1-3H3,(H,21,27).
What are the key properties of 1-(2-methylpropyl)-1-[(1-methylpyrazol-4-yl)methyl]-3-[(3-pyrazol-1-ylphenyl)methyl]urea?
1-(2-methylpropyl)-1-[(1-methylpyrazol-4-yl)methyl]-3-[(3-pyrazol-1-ylphenyl)methyl]urea has a molecular weight of 366.47 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-1-[(1-methylpyrazol-4-yl)methyl]-3-[(3-pyrazol-1-ylphenyl)methyl]urea is sourced from PubChem (CID 119071914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).