1-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-methylurea

C21H28N6O — CID 122569460

IUPAC1-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-methylurea
SMILESCCn1cc(CNC(=O)N(C)Cc2cccc(-n3nc(C)cc3C)c2)c(C)n1
InChIInChI=1S/C21H28N6O/c1-6-26-14-19(17(4)24-26)12-22-21(28)25(5)13-18-8-7-9-20(11-18)27-16(3)10-15(2)23-27/h7-11,14H,6,12-13H2,1-5H3,(H,22,28)
InChIKeyWDRTUJIHJLMGIT-UHFFFAOYSA-N
MW380.50 g/mol
LogP3.36
Rot. Bonds6

About 1-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-methylurea

1-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-methylurea (PubChem CID 122569460) has the molecular formula C21H28N6O and a molecular weight of 380.50 g/mol. Its IUPAC name is 1-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-methylurea.

Molecular Properties

Compound Name1-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-methylurea
PubChem CID122569460
Molecular FormulaC21H28N6O
Molecular Weight380.50 g/mol
Exact Mass380.23
IUPAC Name1-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-methylurea
SMILESCCn1cc(CNC(=O)N(C)Cc2cccc(-n3nc(C)cc3C)c2)c(C)n1
InChIInChI=1S/C21H28N6O/c1-6-26-14-19(17(4)24-26)12-22-21(28)25(5)13-18-8-7-9-20(11-18)27-16(3)10-15(2)23-27/h7-11,14H,6,12-13H2,1-5H3,(H,22,28)
InChIKeyWDRTUJIHJLMGIT-UHFFFAOYSA-N
XLogP3.36
TPSA67.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2R)-3-(dimethylamino)-2-methylpropyl]-1-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-1-methylurea
CID 125445042
(2S)-2-[[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl-methylcarbamoyl]amino]propanoic acid
CID 126446033
1-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-1-methyl-3-(1-methyl-6-oxopiperidin-3-yl)urea
CID 121499311
2-[3-(3,5-dimethylpyrazol-1-yl)phenyl]acetic acid;ethane
CID 144722920
N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-phenylpropanamide
CID 19288572
(2S)-2-amino-N-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-N-methyl-4-methylsulfanylbutanamide
CID 118784163
N-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-N-methyl-2-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]acetamide
CID 97274352
(2R)-N-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-N-methyl-2-(2-propan-2-ylimidazol-1-yl)propanamide
CID 97186963
6-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl-methylamino]-N,N-dimethylpyridine-3-carboxamide
CID 134703926
N-benzyl-4-(3,5-dimethylpyrazol-1-yl)-N-methylbenzamide
CID 26912749
3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]propanoic acid
CID 82478484
3-[[benzyl(methyl)carbamoyl]amino]-N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]propanamide
CID 56516138

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-methylurea?
The IUPAC name of 1-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-methylurea (CID 122569460) is 1-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-methylurea.
What is the SMILES notation for 1-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-methylurea?
The canonical SMILES for 1-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-methylurea is CCn1cc(CNC(=O)N(C)Cc2cccc(-n3nc(C)cc3C)c2)c(C)n1.
What is the InChIKey of 1-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-methylurea?
The InChIKey is WDRTUJIHJLMGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O/c1-6-26-14-19(17(4)24-26)12-22-21(28)25(5)13-18-8-7-9-20(11-18)27-16(3)10-15(2)23-27/h7-11,14H,6,12-13H2,1-5H3,(H,22,28).
What are the key properties of 1-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-methylurea?
1-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-methylurea has a molecular weight of 380.50 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-methylurea is sourced from PubChem (CID 122569460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).