1-[(4R)-6-methyloctan-4-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea

C22H32N4O — CID 167207543

IUPAC1-[(4R)-6-methyloctan-4-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea
SMILESCCC[C@H](CC(C)CC)NC(=O)Nc1c2c(nn1-c1ccccc1)CCC2
InChIInChI=1S/C22H32N4O/c1-4-10-17(15-16(3)5-2)23-22(27)24-21-19-13-9-14-20(19)25-26(21)18-11-7-6-8-12-18/h6-8,11-12,16-17H,4-5,9-10,13-15H2,1-3H3,(H2,23,24,27)/t16?,17-/m1/s1
InChIKeyXUXAHUYPWZTEHG-ZYMOGRSISA-N
MW368.53 g/mol
LogP5.09
Rot. Bonds8

About 1-[(4R)-6-methyloctan-4-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea

1-[(4R)-6-methyloctan-4-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea (PubChem CID 167207543) has the molecular formula C22H32N4O and a molecular weight of 368.53 g/mol. Its IUPAC name is 1-[(4R)-6-methyloctan-4-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea.

Molecular Properties

Compound Name1-[(4R)-6-methyloctan-4-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea
PubChem CID167207543
Molecular FormulaC22H32N4O
Molecular Weight368.53 g/mol
Exact Mass368.26
IUPAC Name1-[(4R)-6-methyloctan-4-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea
SMILESCCC[C@H](CC(C)CC)NC(=O)Nc1c2c(nn1-c1ccccc1)CCC2
InChIInChI=1S/C22H32N4O/c1-4-10-17(15-16(3)5-2)23-22(27)24-21-19-13-9-14-20(19)25-26(21)18-11-7-6-8-12-18/h6-8,11-12,16-17H,4-5,9-10,13-15H2,1-3H3,(H2,23,24,27)/t16?,17-/m1/s1
InChIKeyXUXAHUYPWZTEHG-ZYMOGRSISA-N
XLogP5.09
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.53
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-6-methyloctan-4-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea?
The IUPAC name of 1-[(4R)-6-methyloctan-4-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea (CID 167207543) is 1-[(4R)-6-methyloctan-4-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea.
What is the SMILES notation for 1-[(4R)-6-methyloctan-4-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea?
The canonical SMILES for 1-[(4R)-6-methyloctan-4-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea is CCC[C@H](CC(C)CC)NC(=O)Nc1c2c(nn1-c1ccccc1)CCC2.
What is the InChIKey of 1-[(4R)-6-methyloctan-4-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea?
The InChIKey is XUXAHUYPWZTEHG-ZYMOGRSISA-N. The full InChI is InChI=1S/C22H32N4O/c1-4-10-17(15-16(3)5-2)23-22(27)24-21-19-13-9-14-20(19)25-26(21)18-11-7-6-8-12-18/h6-8,11-12,16-17H,4-5,9-10,13-15H2,1-3H3,(H2,23,24,27)/t16?,17-/m1/s1.
What are the key properties of 1-[(4R)-6-methyloctan-4-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea?
1-[(4R)-6-methyloctan-4-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea has a molecular weight of 368.53 g/mol, XLogP of 5.09, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-6-methyloctan-4-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea is sourced from PubChem (CID 167207543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).