1-[3-(1,3-benzodioxol-5-yl)-5-cyclopropyl-1H-pyrazol-4-yl]-3-[4-(trifluoromethyl)phenyl]urea

C21H17F3N4O3 — CID 42687367

About 1-[3-(1,3-benzodioxol-5-yl)-5-cyclopropyl-1H-pyrazol-4-yl]-3-[4-(trifluoromethyl)phenyl]urea

1-[3-(1,3-benzodioxol-5-yl)-5-cyclopropyl-1H-pyrazol-4-yl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 42687367) has the molecular formula C21H17F3N4O3 and a molecular weight of 430.39 g/mol. Its IUPAC name is 1-[3-(1,3-benzodioxol-5-yl)-5-cyclopropyl-1H-pyrazol-4-yl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-(1,3-benzodioxol-5-yl)-5-cyclopropyl-1H-pyrazol-4-yl]-3-[4-(trifluoromethyl)phenyl]urea
• PubChem CID: 42687367
• Molecular Formula: C21H17F3N4O3
• Molecular Weight: 430.39 g/mol
• Exact Mass: 430.13
• IUPAC Name: 1-[3-(1,3-benzodioxol-5-yl)-5-cyclopropyl-1H-pyrazol-4-yl]-3-[4-(trifluoromethyl)phenyl]urea
• SMILES: O=C(Nc1ccc(C(F)(F)F)cc1)Nc1c(-c2ccc3c(c2)OCO3)n[nH]c1C1CC1
• InChI: InChI=1S/C21H17F3N4O3/c22-21(23,24)13-4-6-14(7-5-13)25-20(29)26-19-17(11-1-2-11)27-28-18(19)12-3-8-15-16(9-12)31-10-30-15/h3-9,11H,1-2,10H2,(H,27,28)(H2,25,26,29)
• InChIKey: GNSNWDLVHZGJFT-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 88.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.39
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-benzodioxol-5-yl)-5-cyclopropyl-1H-pyrazol-4-yl]-3-[4-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[3-(1,3-benzodioxol-5-yl)-5-cyclopropyl-1H-pyrazol-4-yl]-3-[4-(trifluoromethyl)phenyl]urea (CID 42687367) is 1-[3-(1,3-benzodioxol-5-yl)-5-cyclopropyl-1H-pyrazol-4-yl]-3-[4-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[3-(1,3-benzodioxol-5-yl)-5-cyclopropyl-1H-pyrazol-4-yl]-3-[4-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[3-(1,3-benzodioxol-5-yl)-5-cyclopropyl-1H-pyrazol-4-yl]-3-[4-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(C(F)(F)F)cc1)Nc1c(-c2ccc3c(c2)OCO3)n[nH]c1C1CC1.

What is the InChIKey of 1-[3-(1,3-benzodioxol-5-yl)-5-cyclopropyl-1H-pyrazol-4-yl]-3-[4-(trifluoromethyl)phenyl]urea?

The InChIKey is GNSNWDLVHZGJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O3/c22-21(23,24)13-4-6-14(7-5-13)25-20(29)26-19-17(11-1-2-11)27-28-18(19)12-3-8-15-16(9-12)31-10-30-15/h3-9,11H,1-2,10H2,(H,27,28)(H2,25,26,29).

What are the key properties of 1-[3-(1,3-benzodioxol-5-yl)-5-cyclopropyl-1H-pyrazol-4-yl]-3-[4-(trifluoromethyl)phenyl]urea?

1-[3-(1,3-benzodioxol-5-yl)-5-cyclopropyl-1H-pyrazol-4-yl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 430.39 g/mol, XLogP of 5.35, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(1,3-benzodioxol-5-yl)-5-cyclopropyl-1H-pyrazol-4-yl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 42687367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).