1-(2-tert-butyl-5-methylpyrazol-3-yl)-3-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]urea

C20H27FN4O2 — CID 95163552

IUPAC1-(2-tert-butyl-5-methylpyrazol-3-yl)-3-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]urea
SMILESCc1cc(NC(=O)N[C@H](c2ccc(F)cc2)[C@@H]2CCCO2)n(C(C)(C)C)n1
InChIInChI=1S/C20H27FN4O2/c1-13-12-17(25(24-13)20(2,3)4)22-19(26)23-18(16-6-5-11-27-16)14-7-9-15(21)10-8-14/h7-10,12,16,18H,5-6,11H2,1-4H3,(H2,22,23,26)/t16-,18+/m0/s1
InChIKeyGHPMZKVONDSDCM-FUHWJXTLSA-N
MW374.46 g/mol
LogP4.13
Rot. Bonds4

About 1-(2-tert-butyl-5-methylpyrazol-3-yl)-3-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]urea

1-(2-tert-butyl-5-methylpyrazol-3-yl)-3-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]urea (PubChem CID 95163552) has the molecular formula C20H27FN4O2 and a molecular weight of 374.46 g/mol. Its IUPAC name is 1-(2-tert-butyl-5-methylpyrazol-3-yl)-3-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]urea.

Molecular Properties

Compound Name1-(2-tert-butyl-5-methylpyrazol-3-yl)-3-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]urea
PubChem CID95163552
Molecular FormulaC20H27FN4O2
Molecular Weight374.46 g/mol
Exact Mass374.21
IUPAC Name1-(2-tert-butyl-5-methylpyrazol-3-yl)-3-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]urea
SMILESCc1cc(NC(=O)N[C@H](c2ccc(F)cc2)[C@@H]2CCCO2)n(C(C)(C)C)n1
InChIInChI=1S/C20H27FN4O2/c1-13-12-17(25(24-13)20(2,3)4)22-19(26)23-18(16-6-5-11-27-16)14-7-9-15(21)10-8-14/h7-10,12,16,18H,5-6,11H2,1-4H3,(H2,22,23,26)/t16-,18+/m0/s1
InChIKeyGHPMZKVONDSDCM-FUHWJXTLSA-N
XLogP4.13
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-5-methylpyrazol-3-yl)-3-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]urea?
The IUPAC name of 1-(2-tert-butyl-5-methylpyrazol-3-yl)-3-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]urea (CID 95163552) is 1-(2-tert-butyl-5-methylpyrazol-3-yl)-3-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]urea.
What is the SMILES notation for 1-(2-tert-butyl-5-methylpyrazol-3-yl)-3-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]urea?
The canonical SMILES for 1-(2-tert-butyl-5-methylpyrazol-3-yl)-3-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]urea is Cc1cc(NC(=O)N[C@H](c2ccc(F)cc2)[C@@H]2CCCO2)n(C(C)(C)C)n1.
What is the InChIKey of 1-(2-tert-butyl-5-methylpyrazol-3-yl)-3-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]urea?
The InChIKey is GHPMZKVONDSDCM-FUHWJXTLSA-N. The full InChI is InChI=1S/C20H27FN4O2/c1-13-12-17(25(24-13)20(2,3)4)22-19(26)23-18(16-6-5-11-27-16)14-7-9-15(21)10-8-14/h7-10,12,16,18H,5-6,11H2,1-4H3,(H2,22,23,26)/t16-,18+/m0/s1.
What are the key properties of 1-(2-tert-butyl-5-methylpyrazol-3-yl)-3-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]urea?
1-(2-tert-butyl-5-methylpyrazol-3-yl)-3-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]urea has a molecular weight of 374.46 g/mol, XLogP of 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butyl-5-methylpyrazol-3-yl)-3-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]urea is sourced from PubChem (CID 95163552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).