1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea

C22H22N6O — CID 55809055

IUPAC1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea
SMILESCN(Cc1cnn(-c2ccccc2)c1)C(=O)NCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C22H22N6O/c1-26(16-19-15-25-28(17-19)20-6-3-2-4-7-20)22(29)23-14-18-8-10-21(11-9-18)27-13-5-12-24-27/h2-13,15,17H,14,16H2,1H3,(H,23,29)
InChIKeyAMLADYDFBCSYDM-UHFFFAOYSA-N
MW386.46 g/mol
LogP3.40
Rot. Bonds6

About 1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea

1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea (PubChem CID 55809055) has the molecular formula C22H22N6O and a molecular weight of 386.46 g/mol. Its IUPAC name is 1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea.

Molecular Properties

Compound Name1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea
PubChem CID55809055
Molecular FormulaC22H22N6O
Molecular Weight386.46 g/mol
Exact Mass386.19
IUPAC Name1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea
SMILESCN(Cc1cnn(-c2ccccc2)c1)C(=O)NCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C22H22N6O/c1-26(16-19-15-25-28(17-19)20-6-3-2-4-7-20)22(29)23-14-18-8-10-21(11-9-18)27-13-5-12-24-27/h2-13,15,17H,14,16H2,1H3,(H,23,29)
InChIKeyAMLADYDFBCSYDM-UHFFFAOYSA-N
XLogP3.40
TPSA67.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-1-propyl-3-[(4-pyrazol-1-ylphenyl)methyl]urea
CID 51100264
1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea
CID 55590547
N-[(1-phenylpyrazol-4-yl)methyl]-4-pyrazol-1-ylbenzamide
CID 17483211
1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea
CID 55809589
3-hexyl-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]urea
CID 30694058
1-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[(1-phenylpyrazol-4-yl)methyl]urea
CID 16608962
3-benzyl-1-[(1-benzylpyrazol-4-yl)methyl]-1-methylurea
CID 24664584
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-(1-phenylpyrazol-4-yl)acetamide
CID 35369573
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-(1-phenylpyrazol-4-yl)propanamide
CID 31544557
1-[[(1R,2R)-2-hydroxycyclopentyl]methyl]-1-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]urea
CID 97242726
1-[[(1S,2R)-2-hydroxycyclopentyl]methyl]-1-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]urea
CID 97242725
2-hydroxy-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 24551539

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea?
The IUPAC name of 1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea (CID 55809055) is 1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea.
What is the SMILES notation for 1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea?
The canonical SMILES for 1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea is CN(Cc1cnn(-c2ccccc2)c1)C(=O)NCc1ccc(-n2cccn2)cc1.
What is the InChIKey of 1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea?
The InChIKey is AMLADYDFBCSYDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O/c1-26(16-19-15-25-28(17-19)20-6-3-2-4-7-20)22(29)23-14-18-8-10-21(11-9-18)27-13-5-12-24-27/h2-13,15,17H,14,16H2,1H3,(H,23,29).
What are the key properties of 1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea?
1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea has a molecular weight of 386.46 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea is sourced from PubChem (CID 55809055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).