[3-amino-5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-[3-(2-hydroxyethylsulfonyl)phenyl]methanone

C18H15F2N3O4S — CID 67014015

IUPAC[3-amino-5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-[3-(2-hydroxyethylsulfonyl)phenyl]methanone
SMILESNc1n[nH]c(-c2ccc(F)cc2F)c1C(=O)c1cccc(S(=O)(=O)CCO)c1
InChIInChI=1S/C18H15F2N3O4S/c19-11-4-5-13(14(20)9-11)16-15(18(21)23-22-16)17(25)10-2-1-3-12(8-10)28(26,27)7-6-24/h1-5,8-9,24H,6-7H2,(H3,21,22,23)
InChIKeyMJNXTWUTYNYKKR-UHFFFAOYSA-N
MW407.40 g/mol
LogP1.93
Rot. Bonds6

About [3-amino-5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-[3-(2-hydroxyethylsulfonyl)phenyl]methanone

[3-amino-5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-[3-(2-hydroxyethylsulfonyl)phenyl]methanone (PubChem CID 67014015) has the molecular formula C18H15F2N3O4S and a molecular weight of 407.40 g/mol. Its IUPAC name is [3-amino-5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-[3-(2-hydroxyethylsulfonyl)phenyl]methanone.

Molecular Properties

Compound Name[3-amino-5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-[3-(2-hydroxyethylsulfonyl)phenyl]methanone
PubChem CID67014015
Molecular FormulaC18H15F2N3O4S
Molecular Weight407.40 g/mol
Exact Mass407.08
IUPAC Name[3-amino-5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-[3-(2-hydroxyethylsulfonyl)phenyl]methanone
SMILESNc1n[nH]c(-c2ccc(F)cc2F)c1C(=O)c1cccc(S(=O)(=O)CCO)c1
InChIInChI=1S/C18H15F2N3O4S/c19-11-4-5-13(14(20)9-11)16-15(18(21)23-22-16)17(25)10-2-1-3-12(8-10)28(26,27)7-6-24/h1-5,8-9,24H,6-7H2,(H3,21,22,23)
InChIKeyMJNXTWUTYNYKKR-UHFFFAOYSA-N
XLogP1.93
TPSA126.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-amino-5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-[3-(2-hydroxyethylsulfonyl)phenyl]methanone?
The IUPAC name of [3-amino-5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-[3-(2-hydroxyethylsulfonyl)phenyl]methanone (CID 67014015) is [3-amino-5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-[3-(2-hydroxyethylsulfonyl)phenyl]methanone.
What is the SMILES notation for [3-amino-5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-[3-(2-hydroxyethylsulfonyl)phenyl]methanone?
The canonical SMILES for [3-amino-5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-[3-(2-hydroxyethylsulfonyl)phenyl]methanone is Nc1n[nH]c(-c2ccc(F)cc2F)c1C(=O)c1cccc(S(=O)(=O)CCO)c1.
What is the InChIKey of [3-amino-5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-[3-(2-hydroxyethylsulfonyl)phenyl]methanone?
The InChIKey is MJNXTWUTYNYKKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2N3O4S/c19-11-4-5-13(14(20)9-11)16-15(18(21)23-22-16)17(25)10-2-1-3-12(8-10)28(26,27)7-6-24/h1-5,8-9,24H,6-7H2,(H3,21,22,23).
What are the key properties of [3-amino-5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-[3-(2-hydroxyethylsulfonyl)phenyl]methanone?
[3-amino-5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-[3-(2-hydroxyethylsulfonyl)phenyl]methanone has a molecular weight of 407.40 g/mol, XLogP of 1.93, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-[3-(2-hydroxyethylsulfonyl)phenyl]methanone is sourced from PubChem (CID 67014015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).