1-[1-benzyl-3-(2,2-difluorocyclopropyl)pyrazol-5-yl]-3-(4-methoxyphenyl)urea

C21H20F2N4O2 — CID 118715839

IUPAC1-[1-benzyl-3-(2,2-difluorocyclopropyl)pyrazol-5-yl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2cc(C3CC3(F)F)nn2Cc2ccccc2)cc1
InChIInChI=1S/C21H20F2N4O2/c1-29-16-9-7-15(8-10-16)24-20(28)25-19-11-18(17-12-21(17,22)23)26-27(19)13-14-5-3-2-4-6-14/h2-11,17H,12-13H2,1H3,(H2,24,25,28)
InChIKeyMDLCIVNUHGYZLE-UHFFFAOYSA-N
MW398.41 g/mol
LogP4.71
Rot. Bonds6

About 1-[1-benzyl-3-(2,2-difluorocyclopropyl)pyrazol-5-yl]-3-(4-methoxyphenyl)urea

1-[1-benzyl-3-(2,2-difluorocyclopropyl)pyrazol-5-yl]-3-(4-methoxyphenyl)urea (PubChem CID 118715839) has the molecular formula C21H20F2N4O2 and a molecular weight of 398.41 g/mol. Its IUPAC name is 1-[1-benzyl-3-(2,2-difluorocyclopropyl)pyrazol-5-yl]-3-(4-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[1-benzyl-3-(2,2-difluorocyclopropyl)pyrazol-5-yl]-3-(4-methoxyphenyl)urea
PubChem CID118715839
Molecular FormulaC21H20F2N4O2
Molecular Weight398.41 g/mol
Exact Mass398.16
IUPAC Name1-[1-benzyl-3-(2,2-difluorocyclopropyl)pyrazol-5-yl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2cc(C3CC3(F)F)nn2Cc2ccccc2)cc1
InChIInChI=1S/C21H20F2N4O2/c1-29-16-9-7-15(8-10-16)24-20(28)25-19-11-18(17-12-21(17,22)23)26-27(19)13-14-5-3-2-4-6-14/h2-11,17H,12-13H2,1H3,(H2,24,25,28)
InChIKeyMDLCIVNUHGYZLE-UHFFFAOYSA-N
XLogP4.71
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-benzyl-3-(2,2-difluorocyclopropyl)pyrazol-5-yl]-3-(4-methoxyphenyl)urea?
The IUPAC name of 1-[1-benzyl-3-(2,2-difluorocyclopropyl)pyrazol-5-yl]-3-(4-methoxyphenyl)urea (CID 118715839) is 1-[1-benzyl-3-(2,2-difluorocyclopropyl)pyrazol-5-yl]-3-(4-methoxyphenyl)urea.
What is the SMILES notation for 1-[1-benzyl-3-(2,2-difluorocyclopropyl)pyrazol-5-yl]-3-(4-methoxyphenyl)urea?
The canonical SMILES for 1-[1-benzyl-3-(2,2-difluorocyclopropyl)pyrazol-5-yl]-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)Nc2cc(C3CC3(F)F)nn2Cc2ccccc2)cc1.
What is the InChIKey of 1-[1-benzyl-3-(2,2-difluorocyclopropyl)pyrazol-5-yl]-3-(4-methoxyphenyl)urea?
The InChIKey is MDLCIVNUHGYZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O2/c1-29-16-9-7-15(8-10-16)24-20(28)25-19-11-18(17-12-21(17,22)23)26-27(19)13-14-5-3-2-4-6-14/h2-11,17H,12-13H2,1H3,(H2,24,25,28).
What are the key properties of 1-[1-benzyl-3-(2,2-difluorocyclopropyl)pyrazol-5-yl]-3-(4-methoxyphenyl)urea?
1-[1-benzyl-3-(2,2-difluorocyclopropyl)pyrazol-5-yl]-3-(4-methoxyphenyl)urea has a molecular weight of 398.41 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-benzyl-3-(2,2-difluorocyclopropyl)pyrazol-5-yl]-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 118715839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).