1-methyl-3-[4-(pyrazol-1-ylmethyl)phenyl]-1-[(1R)-1-thiophen-2-ylethyl]urea

C18H20N4OS — CID 95266017

IUPAC1-methyl-3-[4-(pyrazol-1-ylmethyl)phenyl]-1-[(1R)-1-thiophen-2-ylethyl]urea
SMILESC[C@H](c1cccs1)N(C)C(=O)Nc1ccc(Cn2cccn2)cc1
InChIInChI=1S/C18H20N4OS/c1-14(17-5-3-12-24-17)21(2)18(23)20-16-8-6-15(7-9-16)13-22-11-4-10-19-22/h3-12,14H,13H2,1-2H3,(H,20,23)/t14-/m1/s1
InChIKeyYNIQVYXAHQUEPX-CQSZACIVSA-N
MW340.45 g/mol
LogP4.22
Rot. Bonds5

About 1-methyl-3-[4-(pyrazol-1-ylmethyl)phenyl]-1-[(1R)-1-thiophen-2-ylethyl]urea

1-methyl-3-[4-(pyrazol-1-ylmethyl)phenyl]-1-[(1R)-1-thiophen-2-ylethyl]urea (PubChem CID 95266017) has the molecular formula C18H20N4OS and a molecular weight of 340.45 g/mol. Its IUPAC name is 1-methyl-3-[4-(pyrazol-1-ylmethyl)phenyl]-1-[(1R)-1-thiophen-2-ylethyl]urea.

Molecular Properties

Compound Name1-methyl-3-[4-(pyrazol-1-ylmethyl)phenyl]-1-[(1R)-1-thiophen-2-ylethyl]urea
PubChem CID95266017
Molecular FormulaC18H20N4OS
Molecular Weight340.45 g/mol
Exact Mass340.14
IUPAC Name1-methyl-3-[4-(pyrazol-1-ylmethyl)phenyl]-1-[(1R)-1-thiophen-2-ylethyl]urea
SMILESC[C@H](c1cccs1)N(C)C(=O)Nc1ccc(Cn2cccn2)cc1
InChIInChI=1S/C18H20N4OS/c1-14(17-5-3-12-24-17)21(2)18(23)20-16-8-6-15(7-9-16)13-22-11-4-10-19-22/h3-12,14H,13H2,1-2H3,(H,20,23)/t14-/m1/s1
InChIKeyYNIQVYXAHQUEPX-CQSZACIVSA-N
XLogP4.22
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-3-(3-pyrazol-1-ylpropyl)-1-[(1S)-1-thiophen-2-ylethyl]urea
CID 94030702
N-[4-(pyrazol-1-ylmethyl)phenyl]thiophene-2-carboxamide
CID 47254879
2-methyl-N-[4-(pyrazol-1-ylmethyl)phenyl]propanamide
CID 47353024
N-[4-(pyrazol-1-ylmethyl)phenyl]-2-(thiophen-2-ylsulfonylamino)propanamide
CID 55970450
1-propan-2-yl-3-[4-(pyrazol-1-ylmethyl)phenyl]urea
CID 47442545
1-methyl-3-(4-sulfamoylphenyl)-1-[(1S)-1-thiophen-2-ylethyl]urea
CID 40881689
1-methyl-3-(1-propan-2-ylpyrazol-3-yl)-1-(1-thiophen-2-ylethyl)urea
CID 136539460
1-methyl-3-(6-methyl-2-pyridinyl)-1-[(1R)-1-thiophen-2-ylethyl]urea
CID 99820561
1-methyl-3-(6-methyl-2-pyridinyl)-1-[(1S)-1-thiophen-2-ylethyl]urea
CID 99820560
3-(2-chloro-3-pyridinyl)-1-methyl-1-(1-thiophen-2-ylethyl)urea
CID 47435001
(2R)-2-amino-4-methyl-N-[4-(pyrazol-1-ylmethyl)phenyl]pentanamide
CID 104902970
N-[4-[[methyl(1-thiophen-2-ylethyl)amino]methyl]phenyl]acetamide
CID 134794050

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[4-(pyrazol-1-ylmethyl)phenyl]-1-[(1R)-1-thiophen-2-ylethyl]urea?
The IUPAC name of 1-methyl-3-[4-(pyrazol-1-ylmethyl)phenyl]-1-[(1R)-1-thiophen-2-ylethyl]urea (CID 95266017) is 1-methyl-3-[4-(pyrazol-1-ylmethyl)phenyl]-1-[(1R)-1-thiophen-2-ylethyl]urea.
What is the SMILES notation for 1-methyl-3-[4-(pyrazol-1-ylmethyl)phenyl]-1-[(1R)-1-thiophen-2-ylethyl]urea?
The canonical SMILES for 1-methyl-3-[4-(pyrazol-1-ylmethyl)phenyl]-1-[(1R)-1-thiophen-2-ylethyl]urea is C[C@H](c1cccs1)N(C)C(=O)Nc1ccc(Cn2cccn2)cc1.
What is the InChIKey of 1-methyl-3-[4-(pyrazol-1-ylmethyl)phenyl]-1-[(1R)-1-thiophen-2-ylethyl]urea?
The InChIKey is YNIQVYXAHQUEPX-CQSZACIVSA-N. The full InChI is InChI=1S/C18H20N4OS/c1-14(17-5-3-12-24-17)21(2)18(23)20-16-8-6-15(7-9-16)13-22-11-4-10-19-22/h3-12,14H,13H2,1-2H3,(H,20,23)/t14-/m1/s1.
What are the key properties of 1-methyl-3-[4-(pyrazol-1-ylmethyl)phenyl]-1-[(1R)-1-thiophen-2-ylethyl]urea?
1-methyl-3-[4-(pyrazol-1-ylmethyl)phenyl]-1-[(1R)-1-thiophen-2-ylethyl]urea has a molecular weight of 340.45 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[4-(pyrazol-1-ylmethyl)phenyl]-1-[(1R)-1-thiophen-2-ylethyl]urea is sourced from PubChem (CID 95266017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).