3-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-1-methyl-1-(2-pyrazol-1-ylethyl)urea

C16H19FN4O — CID 139011038

IUPAC3-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-1-methyl-1-(2-pyrazol-1-ylethyl)urea
SMILESCN(CCn1cccn1)C(=O)N[C@@H]1C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C16H19FN4O/c1-20(9-10-21-8-2-7-18-21)16(22)19-15-11-14(15)12-3-5-13(17)6-4-12/h2-8,14-15H,9-11H2,1H3,(H,19,22)/t14-,15+/m0/s1
InChIKeyHHPSYSLJWLQWHE-LSDHHAIUSA-N
MW302.35 g/mol
LogP2.22
Rot. Bonds5

About 3-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-1-methyl-1-(2-pyrazol-1-ylethyl)urea

3-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-1-methyl-1-(2-pyrazol-1-ylethyl)urea (PubChem CID 139011038) has the molecular formula C16H19FN4O and a molecular weight of 302.35 g/mol. Its IUPAC name is 3-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-1-methyl-1-(2-pyrazol-1-ylethyl)urea.

Molecular Properties

Compound Name3-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-1-methyl-1-(2-pyrazol-1-ylethyl)urea
PubChem CID139011038
Molecular FormulaC16H19FN4O
Molecular Weight302.35 g/mol
Exact Mass302.15
IUPAC Name3-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-1-methyl-1-(2-pyrazol-1-ylethyl)urea
SMILESCN(CCn1cccn1)C(=O)N[C@@H]1C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C16H19FN4O/c1-20(9-10-21-8-2-7-18-21)16(22)19-15-11-14(15)12-3-5-13(17)6-4-12/h2-8,14-15H,9-11H2,1H3,(H,19,22)/t14-,15+/m0/s1
InChIKeyHHPSYSLJWLQWHE-LSDHHAIUSA-N
XLogP2.22
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-1-methyl-1-(2-pyrazol-1-ylethyl)urea?
The IUPAC name of 3-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-1-methyl-1-(2-pyrazol-1-ylethyl)urea (CID 139011038) is 3-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-1-methyl-1-(2-pyrazol-1-ylethyl)urea.
What is the SMILES notation for 3-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-1-methyl-1-(2-pyrazol-1-ylethyl)urea?
The canonical SMILES for 3-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-1-methyl-1-(2-pyrazol-1-ylethyl)urea is CN(CCn1cccn1)C(=O)N[C@@H]1C[C@H]1c1ccc(F)cc1.
What is the InChIKey of 3-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-1-methyl-1-(2-pyrazol-1-ylethyl)urea?
The InChIKey is HHPSYSLJWLQWHE-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H19FN4O/c1-20(9-10-21-8-2-7-18-21)16(22)19-15-11-14(15)12-3-5-13(17)6-4-12/h2-8,14-15H,9-11H2,1H3,(H,19,22)/t14-,15+/m0/s1.
What are the key properties of 3-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-1-methyl-1-(2-pyrazol-1-ylethyl)urea?
3-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-1-methyl-1-(2-pyrazol-1-ylethyl)urea has a molecular weight of 302.35 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-1-methyl-1-(2-pyrazol-1-ylethyl)urea is sourced from PubChem (CID 139011038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).