1-[(3R,4S)-1,3-dimethylpiperidin-4-yl]-1-methyl-3-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]urea

C18H26N6O — CID 99849044

IUPAC1-[(3R,4S)-1,3-dimethylpiperidin-4-yl]-1-methyl-3-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]urea
SMILESC[C@@H]1CN(C)CC[C@@H]1N(C)C(=O)Nc1cnn(Cc2ccccn2)c1
InChIInChI=1S/C18H26N6O/c1-14-11-22(2)9-7-17(14)23(3)18(25)21-16-10-20-24(13-16)12-15-6-4-5-8-19-15/h4-6,8,10,13-14,17H,7,9,11-12H2,1-3H3,(H,21,25)/t14-,17+/m1/s1
InChIKeyHVTNJQMUGPUVKW-PBHICJAKSA-N
MW342.45 g/mol
LogP2.13
Rot. Bonds4

About 1-[(3R,4S)-1,3-dimethylpiperidin-4-yl]-1-methyl-3-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]urea

1-[(3R,4S)-1,3-dimethylpiperidin-4-yl]-1-methyl-3-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]urea (PubChem CID 99849044) has the molecular formula C18H26N6O and a molecular weight of 342.45 g/mol. Its IUPAC name is 1-[(3R,4S)-1,3-dimethylpiperidin-4-yl]-1-methyl-3-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]urea.

Molecular Properties

Compound Name1-[(3R,4S)-1,3-dimethylpiperidin-4-yl]-1-methyl-3-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]urea
PubChem CID99849044
Molecular FormulaC18H26N6O
Molecular Weight342.45 g/mol
Exact Mass342.22
IUPAC Name1-[(3R,4S)-1,3-dimethylpiperidin-4-yl]-1-methyl-3-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]urea
SMILESC[C@@H]1CN(C)CC[C@@H]1N(C)C(=O)Nc1cnn(Cc2ccccn2)c1
InChIInChI=1S/C18H26N6O/c1-14-11-22(2)9-7-17(14)23(3)18(25)21-16-10-20-24(13-16)12-15-6-4-5-8-19-15/h4-6,8,10,13-14,17H,7,9,11-12H2,1-3H3,(H,21,25)/t14-,17+/m1/s1
InChIKeyHVTNJQMUGPUVKW-PBHICJAKSA-N
XLogP2.13
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxamide
CID 86813351
1-[(3R,4S)-1,3-dimethylpiperidin-4-yl]-3-(2-methoxyphenyl)-1-methylurea
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1-(1,3-dimethylpiperidin-4-yl)-3-(2-methoxyphenyl)-1-methylurea
CID 86768670
2-(2-methylthiophen-3-yl)-N-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]acetamide
CID 136534909
4-cyclobutyl-N-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]benzamide
CID 119047349
3-(dimethylamino)-N-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]benzamide
CID 51104194
(2S)-3-methyl-2-piperidin-1-yl-N-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]butanamide
CID 99816503
4-oxo-N-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide
CID 167833760
2-(3-fluorophenyl)-2-methyl-N-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]propanamide
CID 75372346
1-[(3S,4S)-1,3-dimethylpiperidin-4-yl]-1-methyl-3-[3-(2-oxoimidazolidin-1-yl)phenyl]urea
CID 95784312
4-(oxolan-2-ylmethoxy)-N-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]piperidine-1-carboxamide
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3-[1-(3-cyanopropyl)pyrazol-3-yl]-1-[(3R,4R)-1,3-dimethylpiperidin-4-yl]-1-methylurea
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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-1,3-dimethylpiperidin-4-yl]-1-methyl-3-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]urea?
The IUPAC name of 1-[(3R,4S)-1,3-dimethylpiperidin-4-yl]-1-methyl-3-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]urea (CID 99849044) is 1-[(3R,4S)-1,3-dimethylpiperidin-4-yl]-1-methyl-3-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]urea.
What is the SMILES notation for 1-[(3R,4S)-1,3-dimethylpiperidin-4-yl]-1-methyl-3-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]urea?
The canonical SMILES for 1-[(3R,4S)-1,3-dimethylpiperidin-4-yl]-1-methyl-3-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]urea is C[C@@H]1CN(C)CC[C@@H]1N(C)C(=O)Nc1cnn(Cc2ccccn2)c1.
What is the InChIKey of 1-[(3R,4S)-1,3-dimethylpiperidin-4-yl]-1-methyl-3-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]urea?
The InChIKey is HVTNJQMUGPUVKW-PBHICJAKSA-N. The full InChI is InChI=1S/C18H26N6O/c1-14-11-22(2)9-7-17(14)23(3)18(25)21-16-10-20-24(13-16)12-15-6-4-5-8-19-15/h4-6,8,10,13-14,17H,7,9,11-12H2,1-3H3,(H,21,25)/t14-,17+/m1/s1.
What are the key properties of 1-[(3R,4S)-1,3-dimethylpiperidin-4-yl]-1-methyl-3-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]urea?
1-[(3R,4S)-1,3-dimethylpiperidin-4-yl]-1-methyl-3-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]urea has a molecular weight of 342.45 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-1,3-dimethylpiperidin-4-yl]-1-methyl-3-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]urea is sourced from PubChem (CID 99849044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).