3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-methyl-1-[(1S)-1-(3-phenyl-1H-pyrazol-5-yl)ethyl]urea

C21H28N6O — CID 126429865

IUPAC3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-methyl-1-[(1S)-1-(3-phenyl-1H-pyrazol-5-yl)ethyl]urea
SMILESCCn1nc(C)c(CNC(=O)N(C)[C@@H](C)c2cc(-c3ccccc3)n[nH]2)c1C
InChIInChI=1S/C21H28N6O/c1-6-27-15(3)18(14(2)25-27)13-22-21(28)26(5)16(4)19-12-20(24-23-19)17-10-8-7-9-11-17/h7-12,16H,6,13H2,1-5H3,(H,22,28)(H,23,24)/t16-/m0/s1
InChIKeyNDFFKQIYXMDCFM-INIZCTEOSA-N
MW380.50 g/mol
LogP3.81
Rot. Bonds6

About 3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-methyl-1-[(1S)-1-(3-phenyl-1H-pyrazol-5-yl)ethyl]urea

3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-methyl-1-[(1S)-1-(3-phenyl-1H-pyrazol-5-yl)ethyl]urea (PubChem CID 126429865) has the molecular formula C21H28N6O and a molecular weight of 380.50 g/mol. Its IUPAC name is 3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-methyl-1-[(1S)-1-(3-phenyl-1H-pyrazol-5-yl)ethyl]urea.

Molecular Properties

Compound Name3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-methyl-1-[(1S)-1-(3-phenyl-1H-pyrazol-5-yl)ethyl]urea
PubChem CID126429865
Molecular FormulaC21H28N6O
Molecular Weight380.50 g/mol
Exact Mass380.23
IUPAC Name3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-methyl-1-[(1S)-1-(3-phenyl-1H-pyrazol-5-yl)ethyl]urea
SMILESCCn1nc(C)c(CNC(=O)N(C)[C@@H](C)c2cc(-c3ccccc3)n[nH]2)c1C
InChIInChI=1S/C21H28N6O/c1-6-27-15(3)18(14(2)25-27)13-22-21(28)26(5)16(4)19-12-20(24-23-19)17-10-8-7-9-11-17/h7-12,16H,6,13H2,1-5H3,(H,22,28)(H,23,24)/t16-/m0/s1
InChIKeyNDFFKQIYXMDCFM-INIZCTEOSA-N
XLogP3.81
TPSA78.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-methyl-1-[(1S)-1-(3-phenyl-1H-pyrazol-5-yl)ethyl]urea?
The IUPAC name of 3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-methyl-1-[(1S)-1-(3-phenyl-1H-pyrazol-5-yl)ethyl]urea (CID 126429865) is 3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-methyl-1-[(1S)-1-(3-phenyl-1H-pyrazol-5-yl)ethyl]urea.
What is the SMILES notation for 3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-methyl-1-[(1S)-1-(3-phenyl-1H-pyrazol-5-yl)ethyl]urea?
The canonical SMILES for 3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-methyl-1-[(1S)-1-(3-phenyl-1H-pyrazol-5-yl)ethyl]urea is CCn1nc(C)c(CNC(=O)N(C)[C@@H](C)c2cc(-c3ccccc3)n[nH]2)c1C.
What is the InChIKey of 3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-methyl-1-[(1S)-1-(3-phenyl-1H-pyrazol-5-yl)ethyl]urea?
The InChIKey is NDFFKQIYXMDCFM-INIZCTEOSA-N. The full InChI is InChI=1S/C21H28N6O/c1-6-27-15(3)18(14(2)25-27)13-22-21(28)26(5)16(4)19-12-20(24-23-19)17-10-8-7-9-11-17/h7-12,16H,6,13H2,1-5H3,(H,22,28)(H,23,24)/t16-/m0/s1.
What are the key properties of 3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-methyl-1-[(1S)-1-(3-phenyl-1H-pyrazol-5-yl)ethyl]urea?
3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-methyl-1-[(1S)-1-(3-phenyl-1H-pyrazol-5-yl)ethyl]urea has a molecular weight of 380.50 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-methyl-1-[(1S)-1-(3-phenyl-1H-pyrazol-5-yl)ethyl]urea is sourced from PubChem (CID 126429865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).