1-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]-3-[2-methyl-3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea

C21H27N5O3 — CID 126781337

IUPAC1-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]-3-[2-methyl-3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea
SMILESCc1c(NC(=O)Nc2cc(CC3CCCCC3)[nH]n2)cccc1N1CCOC1=O
InChIInChI=1S/C21H27N5O3/c1-14-17(8-5-9-18(14)26-10-11-29-21(26)28)22-20(27)23-19-13-16(24-25-19)12-15-6-3-2-4-7-15/h5,8-9,13,15H,2-4,6-7,10-12H2,1H3,(H3,22,23,24,25,27)
InChIKeyBPBGUDDOTRXCDO-UHFFFAOYSA-N
MW397.48 g/mol
LogP4.44
Rot. Bonds5

About 1-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]-3-[2-methyl-3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea

1-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]-3-[2-methyl-3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea (PubChem CID 126781337) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is 1-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]-3-[2-methyl-3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea.

Molecular Properties

Compound Name1-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]-3-[2-methyl-3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea
PubChem CID126781337
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Name1-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]-3-[2-methyl-3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea
SMILESCc1c(NC(=O)Nc2cc(CC3CCCCC3)[nH]n2)cccc1N1CCOC1=O
InChIInChI=1S/C21H27N5O3/c1-14-17(8-5-9-18(14)26-10-11-29-21(26)28)22-20(27)23-19-13-16(24-25-19)12-15-6-3-2-4-7-15/h5,8-9,13,15H,2-4,6-7,10-12H2,1H3,(H3,22,23,24,25,27)
InChIKeyBPBGUDDOTRXCDO-UHFFFAOYSA-N
XLogP4.44
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]-3-[2-methyl-3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea?
The IUPAC name of 1-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]-3-[2-methyl-3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea (CID 126781337) is 1-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]-3-[2-methyl-3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea.
What is the SMILES notation for 1-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]-3-[2-methyl-3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea?
The canonical SMILES for 1-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]-3-[2-methyl-3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea is Cc1c(NC(=O)Nc2cc(CC3CCCCC3)[nH]n2)cccc1N1CCOC1=O.
What is the InChIKey of 1-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]-3-[2-methyl-3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea?
The InChIKey is BPBGUDDOTRXCDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-14-17(8-5-9-18(14)26-10-11-29-21(26)28)22-20(27)23-19-13-16(24-25-19)12-15-6-3-2-4-7-15/h5,8-9,13,15H,2-4,6-7,10-12H2,1H3,(H3,22,23,24,25,27).
What are the key properties of 1-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]-3-[2-methyl-3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea?
1-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]-3-[2-methyl-3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea has a molecular weight of 397.48 g/mol, XLogP of 4.44, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]-3-[2-methyl-3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea is sourced from PubChem (CID 126781337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).