1-(1-benzylpyrazol-4-yl)-3-[(1-methylpyrazol-4-yl)methyl]urea

C16H18N6O — CID 56818896

IUPAC1-(1-benzylpyrazol-4-yl)-3-[(1-methylpyrazol-4-yl)methyl]urea
SMILESCn1cc(CNC(=O)Nc2cnn(Cc3ccccc3)c2)cn1
InChIInChI=1S/C16H18N6O/c1-21-10-14(8-18-21)7-17-16(23)20-15-9-19-22(12-15)11-13-5-3-2-4-6-13/h2-6,8-10,12H,7,11H2,1H3,(H2,17,20,23)
InChIKeySGIIHQHUUPCEJU-UHFFFAOYSA-N
MW310.36 g/mol
LogP1.99
Rot. Bonds5

About 1-(1-benzylpyrazol-4-yl)-3-[(1-methylpyrazol-4-yl)methyl]urea

1-(1-benzylpyrazol-4-yl)-3-[(1-methylpyrazol-4-yl)methyl]urea (PubChem CID 56818896) has the molecular formula C16H18N6O and a molecular weight of 310.36 g/mol. Its IUPAC name is 1-(1-benzylpyrazol-4-yl)-3-[(1-methylpyrazol-4-yl)methyl]urea.

Molecular Properties

Compound Name1-(1-benzylpyrazol-4-yl)-3-[(1-methylpyrazol-4-yl)methyl]urea
PubChem CID56818896
Molecular FormulaC16H18N6O
Molecular Weight310.36 g/mol
Exact Mass310.15
IUPAC Name1-(1-benzylpyrazol-4-yl)-3-[(1-methylpyrazol-4-yl)methyl]urea
SMILESCn1cc(CNC(=O)Nc2cnn(Cc3ccccc3)c2)cn1
InChIInChI=1S/C16H18N6O/c1-21-10-14(8-18-21)7-17-16(23)20-15-9-19-22(12-15)11-13-5-3-2-4-6-13/h2-6,8-10,12H,7,11H2,1H3,(H2,17,20,23)
InChIKeySGIIHQHUUPCEJU-UHFFFAOYSA-N
XLogP1.99
TPSA76.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1-benzylpyrazol-4-yl)-3-[(1-hydroxycyclobutyl)methyl]urea
CID 111521199
1-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[(1-methylpyrazol-4-yl)methyl]thiourea
CID 19326745
2-[2-[(1-methylpyrazol-4-yl)methylcarbamoylamino]phenyl]acetic acid
CID 62534232
(1R)-N-(1-benzylpyrazol-4-yl)-2,2-dichloro-1-methylcyclopropane-1-carboxamide
CID 7770311
1-(1-benzylpyrazol-4-yl)-3-(2-hydroxy-4-methylpentyl)urea
CID 111521189
1-(1-benzylpyrazol-4-yl)-3-(2,2,5,5-tetramethyloxolan-3-yl)urea
CID 127768446
1-[[(2R)-1-benzyl-2-methylpyrrolidin-2-yl]methyl]-3-(1-methylpyrazol-4-yl)urea
CID 99702276
5-[[(1-methylpyrazol-4-yl)carbamoylamino]methyl]pyridine-2-carboxylic acid
CID 81095436
N-(1-benzylpyrazol-4-yl)-3-chloropropanamide
CID 54867188
1-benzyl-3-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19342344
N-(1-benzylpyrazol-4-yl)-1-ethylpyrazole-4-carboxamide
CID 19395795
N-(1-benzylpyrazol-4-yl)-2-bromo-3-methylbutanamide
CID 60934374

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpyrazol-4-yl)-3-[(1-methylpyrazol-4-yl)methyl]urea?
The IUPAC name of 1-(1-benzylpyrazol-4-yl)-3-[(1-methylpyrazol-4-yl)methyl]urea (CID 56818896) is 1-(1-benzylpyrazol-4-yl)-3-[(1-methylpyrazol-4-yl)methyl]urea.
What is the SMILES notation for 1-(1-benzylpyrazol-4-yl)-3-[(1-methylpyrazol-4-yl)methyl]urea?
The canonical SMILES for 1-(1-benzylpyrazol-4-yl)-3-[(1-methylpyrazol-4-yl)methyl]urea is Cn1cc(CNC(=O)Nc2cnn(Cc3ccccc3)c2)cn1.
What is the InChIKey of 1-(1-benzylpyrazol-4-yl)-3-[(1-methylpyrazol-4-yl)methyl]urea?
The InChIKey is SGIIHQHUUPCEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O/c1-21-10-14(8-18-21)7-17-16(23)20-15-9-19-22(12-15)11-13-5-3-2-4-6-13/h2-6,8-10,12H,7,11H2,1H3,(H2,17,20,23).
What are the key properties of 1-(1-benzylpyrazol-4-yl)-3-[(1-methylpyrazol-4-yl)methyl]urea?
1-(1-benzylpyrazol-4-yl)-3-[(1-methylpyrazol-4-yl)methyl]urea has a molecular weight of 310.36 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpyrazol-4-yl)-3-[(1-methylpyrazol-4-yl)methyl]urea is sourced from PubChem (CID 56818896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).