1-[(1S,2R)-2-methoxycyclohexyl]-3-[(3R)-1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]urea

C16H27N5O2 — CID 98773148

IUPAC1-[(1S,2R)-2-methoxycyclohexyl]-3-[(3R)-1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]urea
SMILESCO[C@@H]1CCCC[C@@H]1NC(=O)N[C@@H]1CCN(c2cnn(C)c2)C1
InChIInChI=1S/C16H27N5O2/c1-20-11-13(9-17-20)21-8-7-12(10-21)18-16(22)19-14-5-3-4-6-15(14)23-2/h9,11-12,14-15H,3-8,10H2,1-2H3,(H2,18,19,22)/t12-,14+,15-/m1/s1
InChIKeyYJKREVBHTXTQLF-VHDGCEQUSA-N
MW321.43 g/mol
LogP1.26
Rot. Bonds4

About 1-[(1S,2R)-2-methoxycyclohexyl]-3-[(3R)-1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]urea

1-[(1S,2R)-2-methoxycyclohexyl]-3-[(3R)-1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]urea (PubChem CID 98773148) has the molecular formula C16H27N5O2 and a molecular weight of 321.43 g/mol. Its IUPAC name is 1-[(1S,2R)-2-methoxycyclohexyl]-3-[(3R)-1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-[(1S,2R)-2-methoxycyclohexyl]-3-[(3R)-1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]urea
PubChem CID98773148
Molecular FormulaC16H27N5O2
Molecular Weight321.43 g/mol
Exact Mass321.22
IUPAC Name1-[(1S,2R)-2-methoxycyclohexyl]-3-[(3R)-1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]urea
SMILESCO[C@@H]1CCCC[C@@H]1NC(=O)N[C@@H]1CCN(c2cnn(C)c2)C1
InChIInChI=1S/C16H27N5O2/c1-20-11-13(9-17-20)21-8-7-12(10-21)18-16(22)19-14-5-3-4-6-15(14)23-2/h9,11-12,14-15H,3-8,10H2,1-2H3,(H2,18,19,22)/t12-,14+,15-/m1/s1
InChIKeyYJKREVBHTXTQLF-VHDGCEQUSA-N
XLogP1.26
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,6S)-N-[(3S)-1-(1-methylpyrazol-4-yl)piperidin-3-yl]bicyclo[4.1.0]heptane-7-carboxamide
CID 99775077
3-(1-methylpyrazol-4-yl)-N-[(3R)-1-(1-methylpyrazol-4-yl)piperidin-3-yl]propanamide
CID 124590228
1-(3-methoxyphenyl)-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]urea
CID 71992926
1-[(3R)-1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-3-(thiophen-2-ylmethyl)urea
CID 95771302
(E)-N-[1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-3-(1,3-thiazol-5-yl)prop-2-enamide
CID 166232118
2-benzyl-4-[[1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]amino]-4-oxobutanoic acid
CID 155956934
1-[(2R)-2-cyclopropyl-2-hydroxyethyl]-3-[(3R)-1-(1-methylpyrazol-4-yl)piperidin-3-yl]urea
CID 95967438
1-[(2S)-2-cyclopropyl-2-hydroxyethyl]-3-[(3R)-1-(1-methylpyrazol-4-yl)piperidin-3-yl]urea
CID 100900899
2-[(2-methoxycyclopentyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 64817335
(3S)-3-(ethoxymethyl)-N-[(3S)-1-(1-methylpyrazol-4-yl)piperidin-3-yl]pyrrolidine-1-carboxamide
CID 96569286
7-fluoro-N-[(3S)-1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]quinoxaline-5-carboxamide
CID 124885580
1-amino-N-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]cyclopentane-1-carboxamide;dihydrochloride
CID 119889303

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R)-2-methoxycyclohexyl]-3-[(3R)-1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]urea?
The IUPAC name of 1-[(1S,2R)-2-methoxycyclohexyl]-3-[(3R)-1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]urea (CID 98773148) is 1-[(1S,2R)-2-methoxycyclohexyl]-3-[(3R)-1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-[(1S,2R)-2-methoxycyclohexyl]-3-[(3R)-1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]urea?
The canonical SMILES for 1-[(1S,2R)-2-methoxycyclohexyl]-3-[(3R)-1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]urea is CO[C@@H]1CCCC[C@@H]1NC(=O)N[C@@H]1CCN(c2cnn(C)c2)C1.
What is the InChIKey of 1-[(1S,2R)-2-methoxycyclohexyl]-3-[(3R)-1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]urea?
The InChIKey is YJKREVBHTXTQLF-VHDGCEQUSA-N. The full InChI is InChI=1S/C16H27N5O2/c1-20-11-13(9-17-20)21-8-7-12(10-21)18-16(22)19-14-5-3-4-6-15(14)23-2/h9,11-12,14-15H,3-8,10H2,1-2H3,(H2,18,19,22)/t12-,14+,15-/m1/s1.
What are the key properties of 1-[(1S,2R)-2-methoxycyclohexyl]-3-[(3R)-1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]urea?
1-[(1S,2R)-2-methoxycyclohexyl]-3-[(3R)-1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]urea has a molecular weight of 321.43 g/mol, XLogP of 1.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R)-2-methoxycyclohexyl]-3-[(3R)-1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 98773148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).