3-[(2R)-3-(dimethylamino)-2-methylpropyl]-1-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-1-methylurea

C20H31N5O — CID 125445042

IUPAC3-[(2R)-3-(dimethylamino)-2-methylpropyl]-1-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-1-methylurea
SMILESCc1cc(C)n(-c2cccc(CN(C)C(=O)NC[C@@H](C)CN(C)C)c2)n1
InChIInChI=1S/C20H31N5O/c1-15(13-23(4)5)12-21-20(26)24(6)14-18-8-7-9-19(11-18)25-17(3)10-16(2)22-25/h7-11,15H,12-14H2,1-6H3,(H,21,26)/t15-/m1/s1
InChIKeyKZOSWSIBZUAGIH-OAHLLOKOSA-N
MW357.50 g/mol
LogP2.83
Rot. Bonds7

About 3-[(2R)-3-(dimethylamino)-2-methylpropyl]-1-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-1-methylurea

3-[(2R)-3-(dimethylamino)-2-methylpropyl]-1-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-1-methylurea (PubChem CID 125445042) has the molecular formula C20H31N5O and a molecular weight of 357.50 g/mol. Its IUPAC name is 3-[(2R)-3-(dimethylamino)-2-methylpropyl]-1-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-1-methylurea.

Molecular Properties

Compound Name3-[(2R)-3-(dimethylamino)-2-methylpropyl]-1-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-1-methylurea
PubChem CID125445042
Molecular FormulaC20H31N5O
Molecular Weight357.50 g/mol
Exact Mass357.25
IUPAC Name3-[(2R)-3-(dimethylamino)-2-methylpropyl]-1-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-1-methylurea
SMILESCc1cc(C)n(-c2cccc(CN(C)C(=O)NC[C@@H](C)CN(C)C)c2)n1
InChIInChI=1S/C20H31N5O/c1-15(13-23(4)5)12-21-20(26)24(6)14-18-8-7-9-19(11-18)25-17(3)10-16(2)22-25/h7-11,15H,12-14H2,1-6H3,(H,21,26)/t15-/m1/s1
InChIKeyKZOSWSIBZUAGIH-OAHLLOKOSA-N
XLogP2.83
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(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]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-methylurea
CID 122569460
(2S)-2-amino-N-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-N-methyl-4-methylsulfanylbutanamide
CID 118784163
(2R)-N-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-N-methyl-2-(2-propan-2-ylimidazol-1-yl)propanamide
CID 97186963
1-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-1-methyl-3-(1-methyl-6-oxopiperidin-3-yl)urea
CID 121499311
3-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1-methyl-1-(thiophen-3-ylmethyl)urea
CID 94125056
N-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-N-methyl-2-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]acetamide
CID 97274352
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-methyl-4-[[methyl-[(3-methylphenyl)methyl]carbamoyl]amino]butanoic acid
CID 81069552
2-[3-(3,5-dimethylpyrazol-1-yl)phenyl]acetic acid;ethane
CID 144722920
3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]propanoic acid
CID 82478484

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-3-(dimethylamino)-2-methylpropyl]-1-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-1-methylurea?
The IUPAC name of 3-[(2R)-3-(dimethylamino)-2-methylpropyl]-1-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-1-methylurea (CID 125445042) is 3-[(2R)-3-(dimethylamino)-2-methylpropyl]-1-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-1-methylurea.
What is the SMILES notation for 3-[(2R)-3-(dimethylamino)-2-methylpropyl]-1-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-1-methylurea?
The canonical SMILES for 3-[(2R)-3-(dimethylamino)-2-methylpropyl]-1-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-1-methylurea is Cc1cc(C)n(-c2cccc(CN(C)C(=O)NC[C@@H](C)CN(C)C)c2)n1.
What is the InChIKey of 3-[(2R)-3-(dimethylamino)-2-methylpropyl]-1-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-1-methylurea?
The InChIKey is KZOSWSIBZUAGIH-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H31N5O/c1-15(13-23(4)5)12-21-20(26)24(6)14-18-8-7-9-19(11-18)25-17(3)10-16(2)22-25/h7-11,15H,12-14H2,1-6H3,(H,21,26)/t15-/m1/s1.
What are the key properties of 3-[(2R)-3-(dimethylamino)-2-methylpropyl]-1-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-1-methylurea?
3-[(2R)-3-(dimethylamino)-2-methylpropyl]-1-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-1-methylurea has a molecular weight of 357.50 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-3-(dimethylamino)-2-methylpropyl]-1-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-1-methylurea is sourced from PubChem (CID 125445042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).