3-[(2R)-2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1-methylurea

C17H31N5O2 — CID 124737436

IUPAC3-[(2R)-2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1-methylurea
SMILESCN(C[C@@H]1CCCC[C@H]1O)C(=O)NC[C@@H](c1cnn(C)c1)N(C)C
InChIInChI=1S/C17H31N5O2/c1-20(2)15(14-9-19-22(4)12-14)10-18-17(24)21(3)11-13-7-5-6-8-16(13)23/h9,12-13,15-16,23H,5-8,10-11H2,1-4H3,(H,18,24)/t13-,15-,16+/m0/s1
InChIKeyPRYGNPKZRHMUJZ-CWRNSKLLSA-N
MW337.47 g/mol
LogP1.22
Rot. Bonds6

About 3-[(2R)-2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1-methylurea

3-[(2R)-2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1-methylurea (PubChem CID 124737436) has the molecular formula C17H31N5O2 and a molecular weight of 337.47 g/mol. Its IUPAC name is 3-[(2R)-2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1-methylurea.

Molecular Properties

Compound Name3-[(2R)-2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1-methylurea
PubChem CID124737436
Molecular FormulaC17H31N5O2
Molecular Weight337.47 g/mol
Exact Mass337.25
IUPAC Name3-[(2R)-2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1-methylurea
SMILESCN(C[C@@H]1CCCC[C@H]1O)C(=O)NC[C@@H](c1cnn(C)c1)N(C)C
InChIInChI=1S/C17H31N5O2/c1-20(2)15(14-9-19-22(4)12-14)10-18-17(24)21(3)11-13-7-5-6-8-16(13)23/h9,12-13,15-16,23H,5-8,10-11H2,1-4H3,(H,18,24)/t13-,15-,16+/m0/s1
InChIKeyPRYGNPKZRHMUJZ-CWRNSKLLSA-N
XLogP1.22
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[(2R)-2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1-methylurea with MolForge

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Related Compounds

1-[(2-hydroxycyclopentyl)methyl]-1-methyl-3-[(1-methylpyrazol-4-yl)methyl]urea
CID 109398502
N-[(2S)-4-[[(2R)-2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]amino]-4-oxobutan-2-yl]cyclopentanecarboxamide
CID 95980508
1-cyclohexyl-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine
CID 111790294
(4aS,8aR)-N-[(2S)-2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide
CID 100906866
N-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-(1-hydroxycyclohexyl)acetamide
CID 111538964
N-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-(2-oxoazocan-1-yl)acetamide
CID 126782275
1-[(2-hydroxycyclohexyl)methyl]-1-methyl-3-(1-pyridin-4-ylethyl)urea
CID 75483877
(2R,3R)-N-[(2R)-2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxamide
CID 99831027
2-[[1-(1-methylpyrazol-4-yl)ethylamino]methyl]cyclohexan-1-ol
CID 64927227
1-[(2-hydroxycyclohexyl)methyl]-1-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 110011833
(1R)-N,N-dimethyl-N'-[(4-methylcyclohexyl)methyl]-1-(1-methylpyrazol-4-yl)ethane-1,2-diamine
CID 97329473
2-[[(3-hydroxycyclobutyl)methyl-methylcarbamoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115289357

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1-methylurea?
The IUPAC name of 3-[(2R)-2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1-methylurea (CID 124737436) is 3-[(2R)-2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1-methylurea.
What is the SMILES notation for 3-[(2R)-2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1-methylurea?
The canonical SMILES for 3-[(2R)-2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1-methylurea is CN(C[C@@H]1CCCC[C@H]1O)C(=O)NC[C@@H](c1cnn(C)c1)N(C)C.
What is the InChIKey of 3-[(2R)-2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1-methylurea?
The InChIKey is PRYGNPKZRHMUJZ-CWRNSKLLSA-N. The full InChI is InChI=1S/C17H31N5O2/c1-20(2)15(14-9-19-22(4)12-14)10-18-17(24)21(3)11-13-7-5-6-8-16(13)23/h9,12-13,15-16,23H,5-8,10-11H2,1-4H3,(H,18,24)/t13-,15-,16+/m0/s1.
What are the key properties of 3-[(2R)-2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1-methylurea?
3-[(2R)-2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1-methylurea has a molecular weight of 337.47 g/mol, XLogP of 1.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1-methylurea is sourced from PubChem (CID 124737436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).