1-[4-[5-(furan-2-yl)-3-(1-phenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonyl-3-phenylurea

C29H24N6O4S — CID 66560776

IUPAC1-[4-[5-(furan-2-yl)-3-(1-phenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonyl-3-phenylurea
SMILESO=C(Nc1ccccc1)NS(=O)(=O)c1ccc(N2N=C(c3ccco3)CC2c2cnn(-c3ccccc3)c2)cc1
InChIInChI=1S/C29H24N6O4S/c36-29(31-22-8-3-1-4-9-22)33-40(37,38)25-15-13-24(14-16-25)35-27(18-26(32-35)28-12-7-17-39-28)21-19-30-34(20-21)23-10-5-2-6-11-23/h1-17,19-20,27H,18H2,(H2,31,33,36)
InChIKeyUIUSKCXFHIGWDU-UHFFFAOYSA-N
MW552.62 g/mol
LogP5.33
Rot. Bonds7

About 1-[4-[5-(furan-2-yl)-3-(1-phenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonyl-3-phenylurea

1-[4-[5-(furan-2-yl)-3-(1-phenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonyl-3-phenylurea (PubChem CID 66560776) has the molecular formula C29H24N6O4S and a molecular weight of 552.62 g/mol. Its IUPAC name is 1-[4-[5-(furan-2-yl)-3-(1-phenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonyl-3-phenylurea.

Molecular Properties

Compound Name1-[4-[5-(furan-2-yl)-3-(1-phenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonyl-3-phenylurea
PubChem CID66560776
Molecular FormulaC29H24N6O4S
Molecular Weight552.62 g/mol
Exact Mass552.16
IUPAC Name1-[4-[5-(furan-2-yl)-3-(1-phenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonyl-3-phenylurea
SMILESO=C(Nc1ccccc1)NS(=O)(=O)c1ccc(N2N=C(c3ccco3)CC2c2cnn(-c3ccccc3)c2)cc1
InChIInChI=1S/C29H24N6O4S/c36-29(31-22-8-3-1-4-9-22)33-40(37,38)25-15-13-24(14-16-25)35-27(18-26(32-35)28-12-7-17-39-28)21-19-30-34(20-21)23-10-5-2-6-11-23/h1-17,19-20,27H,18H2,(H2,31,33,36)
InChIKeyUIUSKCXFHIGWDU-UHFFFAOYSA-N
XLogP5.33
TPSA121.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.62
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(furan-2-yl)-3-(1-phenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonyl-3-phenylurea?
The IUPAC name of 1-[4-[5-(furan-2-yl)-3-(1-phenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonyl-3-phenylurea (CID 66560776) is 1-[4-[5-(furan-2-yl)-3-(1-phenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonyl-3-phenylurea.
What is the SMILES notation for 1-[4-[5-(furan-2-yl)-3-(1-phenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonyl-3-phenylurea?
The canonical SMILES for 1-[4-[5-(furan-2-yl)-3-(1-phenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonyl-3-phenylurea is O=C(Nc1ccccc1)NS(=O)(=O)c1ccc(N2N=C(c3ccco3)CC2c2cnn(-c3ccccc3)c2)cc1.
What is the InChIKey of 1-[4-[5-(furan-2-yl)-3-(1-phenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonyl-3-phenylurea?
The InChIKey is UIUSKCXFHIGWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N6O4S/c36-29(31-22-8-3-1-4-9-22)33-40(37,38)25-15-13-24(14-16-25)35-27(18-26(32-35)28-12-7-17-39-28)21-19-30-34(20-21)23-10-5-2-6-11-23/h1-17,19-20,27H,18H2,(H2,31,33,36).
What are the key properties of 1-[4-[5-(furan-2-yl)-3-(1-phenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonyl-3-phenylurea?
1-[4-[5-(furan-2-yl)-3-(1-phenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonyl-3-phenylurea has a molecular weight of 552.62 g/mol, XLogP of 5.33, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(furan-2-yl)-3-(1-phenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonyl-3-phenylurea is sourced from PubChem (CID 66560776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).