1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(1S)-1-[(2S)-oxolan-2-yl]propyl]urea

C13H20F2N4O2 — CID 97095878

IUPAC1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(1S)-1-[(2S)-oxolan-2-yl]propyl]urea
SMILESCC[C@H](NC(=O)Nc1ccn(CC(F)F)n1)[C@@H]1CCCO1
InChIInChI=1S/C13H20F2N4O2/c1-2-9(10-4-3-7-21-10)16-13(20)17-12-5-6-19(18-12)8-11(14)15/h5-6,9-11H,2-4,7-8H2,1H3,(H2,16,17,18,20)/t9-,10-/m0/s1
InChIKeyLFQVCQJOPBOYQB-UWVGGRQHSA-N
MW302.32 g/mol
LogP2.23
Rot. Bonds6

About 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(1S)-1-[(2S)-oxolan-2-yl]propyl]urea

1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(1S)-1-[(2S)-oxolan-2-yl]propyl]urea (PubChem CID 97095878) has the molecular formula C13H20F2N4O2 and a molecular weight of 302.32 g/mol. Its IUPAC name is 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(1S)-1-[(2S)-oxolan-2-yl]propyl]urea.

Molecular Properties

Compound Name1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(1S)-1-[(2S)-oxolan-2-yl]propyl]urea
PubChem CID97095878
Molecular FormulaC13H20F2N4O2
Molecular Weight302.32 g/mol
Exact Mass302.16
IUPAC Name1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(1S)-1-[(2S)-oxolan-2-yl]propyl]urea
SMILESCC[C@H](NC(=O)Nc1ccn(CC(F)F)n1)[C@@H]1CCCO1
InChIInChI=1S/C13H20F2N4O2/c1-2-9(10-4-3-7-21-10)16-13(20)17-12-5-6-19(18-12)8-11(14)15/h5-6,9-11H,2-4,7-8H2,1H3,(H2,16,17,18,20)/t9-,10-/m0/s1
InChIKeyLFQVCQJOPBOYQB-UWVGGRQHSA-N
XLogP2.23
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(1S)-1-[(2S)-oxolan-2-yl]propyl]urea?
The IUPAC name of 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(1S)-1-[(2S)-oxolan-2-yl]propyl]urea (CID 97095878) is 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(1S)-1-[(2S)-oxolan-2-yl]propyl]urea.
What is the SMILES notation for 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(1S)-1-[(2S)-oxolan-2-yl]propyl]urea?
The canonical SMILES for 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(1S)-1-[(2S)-oxolan-2-yl]propyl]urea is CC[C@H](NC(=O)Nc1ccn(CC(F)F)n1)[C@@H]1CCCO1.
What is the InChIKey of 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(1S)-1-[(2S)-oxolan-2-yl]propyl]urea?
The InChIKey is LFQVCQJOPBOYQB-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H20F2N4O2/c1-2-9(10-4-3-7-21-10)16-13(20)17-12-5-6-19(18-12)8-11(14)15/h5-6,9-11H,2-4,7-8H2,1H3,(H2,16,17,18,20)/t9-,10-/m0/s1.
What are the key properties of 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(1S)-1-[(2S)-oxolan-2-yl]propyl]urea?
1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(1S)-1-[(2S)-oxolan-2-yl]propyl]urea has a molecular weight of 302.32 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(1S)-1-[(2S)-oxolan-2-yl]propyl]urea is sourced from PubChem (CID 97095878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).