1-(1-cyclohexyl-5-methylpyrazol-3-yl)-3-[(1R,2R)-2-methylsulfonylcyclohexyl]urea

C18H30N4O3S — CID 128629996

IUPAC1-(1-cyclohexyl-5-methylpyrazol-3-yl)-3-[(1R,2R)-2-methylsulfonylcyclohexyl]urea
SMILESCc1cc(NC(=O)N[C@@H]2CCCC[C@H]2S(C)(=O)=O)nn1C1CCCCC1
InChIInChI=1S/C18H30N4O3S/c1-13-12-17(21-22(13)14-8-4-3-5-9-14)20-18(23)19-15-10-6-7-11-16(15)26(2,24)25/h12,14-16H,3-11H2,1-2H3,(H2,19,20,21,23)/t15-,16-/m1/s1
InChIKeyICQXZWAJZHMRDH-HZPDHXFCSA-N
MW382.53 g/mol
LogP3.17
Rot. Bonds4

About 1-(1-cyclohexyl-5-methylpyrazol-3-yl)-3-[(1R,2R)-2-methylsulfonylcyclohexyl]urea

1-(1-cyclohexyl-5-methylpyrazol-3-yl)-3-[(1R,2R)-2-methylsulfonylcyclohexyl]urea (PubChem CID 128629996) has the molecular formula C18H30N4O3S and a molecular weight of 382.53 g/mol. Its IUPAC name is 1-(1-cyclohexyl-5-methylpyrazol-3-yl)-3-[(1R,2R)-2-methylsulfonylcyclohexyl]urea.

Molecular Properties

Compound Name1-(1-cyclohexyl-5-methylpyrazol-3-yl)-3-[(1R,2R)-2-methylsulfonylcyclohexyl]urea
PubChem CID128629996
Molecular FormulaC18H30N4O3S
Molecular Weight382.53 g/mol
Exact Mass382.20
IUPAC Name1-(1-cyclohexyl-5-methylpyrazol-3-yl)-3-[(1R,2R)-2-methylsulfonylcyclohexyl]urea
SMILESCc1cc(NC(=O)N[C@@H]2CCCC[C@H]2S(C)(=O)=O)nn1C1CCCCC1
InChIInChI=1S/C18H30N4O3S/c1-13-12-17(21-22(13)14-8-4-3-5-9-14)20-18(23)19-15-10-6-7-11-16(15)26(2,24)25/h12,14-16H,3-11H2,1-2H3,(H2,19,20,21,23)/t15-,16-/m1/s1
InChIKeyICQXZWAJZHMRDH-HZPDHXFCSA-N
XLogP3.17
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclohexyl-5-methylpyrazol-3-yl)-3-[(1R,2R)-2-methylsulfonylcyclohexyl]urea?
The IUPAC name of 1-(1-cyclohexyl-5-methylpyrazol-3-yl)-3-[(1R,2R)-2-methylsulfonylcyclohexyl]urea (CID 128629996) is 1-(1-cyclohexyl-5-methylpyrazol-3-yl)-3-[(1R,2R)-2-methylsulfonylcyclohexyl]urea.
What is the SMILES notation for 1-(1-cyclohexyl-5-methylpyrazol-3-yl)-3-[(1R,2R)-2-methylsulfonylcyclohexyl]urea?
The canonical SMILES for 1-(1-cyclohexyl-5-methylpyrazol-3-yl)-3-[(1R,2R)-2-methylsulfonylcyclohexyl]urea is Cc1cc(NC(=O)N[C@@H]2CCCC[C@H]2S(C)(=O)=O)nn1C1CCCCC1.
What is the InChIKey of 1-(1-cyclohexyl-5-methylpyrazol-3-yl)-3-[(1R,2R)-2-methylsulfonylcyclohexyl]urea?
The InChIKey is ICQXZWAJZHMRDH-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H30N4O3S/c1-13-12-17(21-22(13)14-8-4-3-5-9-14)20-18(23)19-15-10-6-7-11-16(15)26(2,24)25/h12,14-16H,3-11H2,1-2H3,(H2,19,20,21,23)/t15-,16-/m1/s1.
What are the key properties of 1-(1-cyclohexyl-5-methylpyrazol-3-yl)-3-[(1R,2R)-2-methylsulfonylcyclohexyl]urea?
1-(1-cyclohexyl-5-methylpyrazol-3-yl)-3-[(1R,2R)-2-methylsulfonylcyclohexyl]urea has a molecular weight of 382.53 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclohexyl-5-methylpyrazol-3-yl)-3-[(1R,2R)-2-methylsulfonylcyclohexyl]urea is sourced from PubChem (CID 128629996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).