1-(3-tert-butyl-4-methyl-1-phenylpyrazol-5-yl)-3-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea

C23H32N4O2 — CID 99810788

IUPAC1-(3-tert-butyl-4-methyl-1-phenylpyrazol-5-yl)-3-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea
SMILESCc1c(C(C)(C)C)nn(-c2ccccc2)c1NC(=O)N[C@@H]1[C@H]2CCO[C@@H]2C1(C)C
InChIInChI=1S/C23H32N4O2/c1-14-17(22(2,3)4)26-27(15-10-8-7-9-11-15)20(14)25-21(28)24-18-16-12-13-29-19(16)23(18,5)6/h7-11,16,18-19H,12-13H2,1-6H3,(H2,24,25,28)/t16-,18-,19+/m1/s1
InChIKeyCIHVWFOREAAOSV-QRQLOZEOSA-N
MW396.54 g/mol
LogP4.41
Rot. Bonds3

About 1-(3-tert-butyl-4-methyl-1-phenylpyrazol-5-yl)-3-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea

1-(3-tert-butyl-4-methyl-1-phenylpyrazol-5-yl)-3-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea (PubChem CID 99810788) has the molecular formula C23H32N4O2 and a molecular weight of 396.54 g/mol. Its IUPAC name is 1-(3-tert-butyl-4-methyl-1-phenylpyrazol-5-yl)-3-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea.

Molecular Properties

Compound Name1-(3-tert-butyl-4-methyl-1-phenylpyrazol-5-yl)-3-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea
PubChem CID99810788
Molecular FormulaC23H32N4O2
Molecular Weight396.54 g/mol
Exact Mass396.25
IUPAC Name1-(3-tert-butyl-4-methyl-1-phenylpyrazol-5-yl)-3-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea
SMILESCc1c(C(C)(C)C)nn(-c2ccccc2)c1NC(=O)N[C@@H]1[C@H]2CCO[C@@H]2C1(C)C
InChIInChI=1S/C23H32N4O2/c1-14-17(22(2,3)4)26-27(15-10-8-7-9-11-15)20(14)25-21(28)24-18-16-12-13-29-19(16)23(18,5)6/h7-11,16,18-19H,12-13H2,1-6H3,(H2,24,25,28)/t16-,18-,19+/m1/s1
InChIKeyCIHVWFOREAAOSV-QRQLOZEOSA-N
XLogP4.41
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-4-methyl-1-phenylpyrazol-5-yl)-3-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea?
The IUPAC name of 1-(3-tert-butyl-4-methyl-1-phenylpyrazol-5-yl)-3-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea (CID 99810788) is 1-(3-tert-butyl-4-methyl-1-phenylpyrazol-5-yl)-3-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea.
What is the SMILES notation for 1-(3-tert-butyl-4-methyl-1-phenylpyrazol-5-yl)-3-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea?
The canonical SMILES for 1-(3-tert-butyl-4-methyl-1-phenylpyrazol-5-yl)-3-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea is Cc1c(C(C)(C)C)nn(-c2ccccc2)c1NC(=O)N[C@@H]1[C@H]2CCO[C@@H]2C1(C)C.
What is the InChIKey of 1-(3-tert-butyl-4-methyl-1-phenylpyrazol-5-yl)-3-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea?
The InChIKey is CIHVWFOREAAOSV-QRQLOZEOSA-N. The full InChI is InChI=1S/C23H32N4O2/c1-14-17(22(2,3)4)26-27(15-10-8-7-9-11-15)20(14)25-21(28)24-18-16-12-13-29-19(16)23(18,5)6/h7-11,16,18-19H,12-13H2,1-6H3,(H2,24,25,28)/t16-,18-,19+/m1/s1.
What are the key properties of 1-(3-tert-butyl-4-methyl-1-phenylpyrazol-5-yl)-3-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea?
1-(3-tert-butyl-4-methyl-1-phenylpyrazol-5-yl)-3-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea has a molecular weight of 396.54 g/mol, XLogP of 4.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-4-methyl-1-phenylpyrazol-5-yl)-3-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea is sourced from PubChem (CID 99810788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).