1-(1-benzyl-3-cyclopropylpyrazol-5-yl)-3-(3-chloro-4-fluorophenyl)urea

C20H18ClFN4O — CID 71812974

IUPAC1-(1-benzyl-3-cyclopropylpyrazol-5-yl)-3-(3-chloro-4-fluorophenyl)urea
SMILESO=C(Nc1ccc(F)c(Cl)c1)Nc1cc(C2CC2)nn1Cc1ccccc1
InChIInChI=1S/C20H18ClFN4O/c21-16-10-15(8-9-17(16)22)23-20(27)24-19-11-18(14-6-7-14)25-26(19)12-13-4-2-1-3-5-13/h1-5,8-11,14H,6-7,12H2,(H2,23,24,27)
InChIKeyNPMGQKKNNIBVNX-UHFFFAOYSA-N
MW384.84 g/mol
LogP5.25
Rot. Bonds5

About 1-(1-benzyl-3-cyclopropylpyrazol-5-yl)-3-(3-chloro-4-fluorophenyl)urea

1-(1-benzyl-3-cyclopropylpyrazol-5-yl)-3-(3-chloro-4-fluorophenyl)urea (PubChem CID 71812974) has the molecular formula C20H18ClFN4O and a molecular weight of 384.84 g/mol. Its IUPAC name is 1-(1-benzyl-3-cyclopropylpyrazol-5-yl)-3-(3-chloro-4-fluorophenyl)urea.

Molecular Properties

Compound Name1-(1-benzyl-3-cyclopropylpyrazol-5-yl)-3-(3-chloro-4-fluorophenyl)urea
PubChem CID71812974
Molecular FormulaC20H18ClFN4O
Molecular Weight384.84 g/mol
Exact Mass384.12
IUPAC Name1-(1-benzyl-3-cyclopropylpyrazol-5-yl)-3-(3-chloro-4-fluorophenyl)urea
SMILESO=C(Nc1ccc(F)c(Cl)c1)Nc1cc(C2CC2)nn1Cc1ccccc1
InChIInChI=1S/C20H18ClFN4O/c21-16-10-15(8-9-17(16)22)23-20(27)24-19-11-18(14-6-7-14)25-26(19)12-13-4-2-1-3-5-13/h1-5,8-11,14H,6-7,12H2,(H2,23,24,27)
InChIKeyNPMGQKKNNIBVNX-UHFFFAOYSA-N
XLogP5.25
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.84
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-3-cyclopropylpyrazol-5-yl)-3-(3-chloro-4-fluorophenyl)urea?
The IUPAC name of 1-(1-benzyl-3-cyclopropylpyrazol-5-yl)-3-(3-chloro-4-fluorophenyl)urea (CID 71812974) is 1-(1-benzyl-3-cyclopropylpyrazol-5-yl)-3-(3-chloro-4-fluorophenyl)urea.
What is the SMILES notation for 1-(1-benzyl-3-cyclopropylpyrazol-5-yl)-3-(3-chloro-4-fluorophenyl)urea?
The canonical SMILES for 1-(1-benzyl-3-cyclopropylpyrazol-5-yl)-3-(3-chloro-4-fluorophenyl)urea is O=C(Nc1ccc(F)c(Cl)c1)Nc1cc(C2CC2)nn1Cc1ccccc1.
What is the InChIKey of 1-(1-benzyl-3-cyclopropylpyrazol-5-yl)-3-(3-chloro-4-fluorophenyl)urea?
The InChIKey is NPMGQKKNNIBVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN4O/c21-16-10-15(8-9-17(16)22)23-20(27)24-19-11-18(14-6-7-14)25-26(19)12-13-4-2-1-3-5-13/h1-5,8-11,14H,6-7,12H2,(H2,23,24,27).
What are the key properties of 1-(1-benzyl-3-cyclopropylpyrazol-5-yl)-3-(3-chloro-4-fluorophenyl)urea?
1-(1-benzyl-3-cyclopropylpyrazol-5-yl)-3-(3-chloro-4-fluorophenyl)urea has a molecular weight of 384.84 g/mol, XLogP of 5.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-3-cyclopropylpyrazol-5-yl)-3-(3-chloro-4-fluorophenyl)urea is sourced from PubChem (CID 71812974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).