1-[[5-(3-chloro-4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methyl]-1-hydroxyurea

C18H18ClN5O5S — CID 87973466

IUPAC1-[[5-(3-chloro-4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methyl]-1-hydroxyurea
SMILESCOc1ccc(-c2cc(CN(O)C(N)=O)nn2-c2ccc(S(N)(=O)=O)cc2)cc1Cl
InChIInChI=1S/C18H18ClN5O5S/c1-29-17-7-2-11(8-15(17)19)16-9-12(10-23(26)18(20)25)22-24(16)13-3-5-14(6-4-13)30(21,27)28/h2-9,26H,10H2,1H3,(H2,20,25)(H2,21,27,28)
InChIKeyHFMQKXHQWZSZBU-UHFFFAOYSA-N
MW451.89 g/mol
LogP2.12
Rot. Bonds6

About 1-[[5-(3-chloro-4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methyl]-1-hydroxyurea

1-[[5-(3-chloro-4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methyl]-1-hydroxyurea (PubChem CID 87973466) has the molecular formula C18H18ClN5O5S and a molecular weight of 451.89 g/mol. Its IUPAC name is 1-[[5-(3-chloro-4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methyl]-1-hydroxyurea.

Molecular Properties

Compound Name1-[[5-(3-chloro-4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methyl]-1-hydroxyurea
PubChem CID87973466
Molecular FormulaC18H18ClN5O5S
Molecular Weight451.89 g/mol
Exact Mass451.07
IUPAC Name1-[[5-(3-chloro-4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methyl]-1-hydroxyurea
SMILESCOc1ccc(-c2cc(CN(O)C(N)=O)nn2-c2ccc(S(N)(=O)=O)cc2)cc1Cl
InChIInChI=1S/C18H18ClN5O5S/c1-29-17-7-2-11(8-15(17)19)16-9-12(10-23(26)18(20)25)22-24(16)13-3-5-14(6-4-13)30(21,27)28/h2-9,26H,10H2,1H3,(H2,20,25)(H2,21,27,28)
InChIKeyHFMQKXHQWZSZBU-UHFFFAOYSA-N
XLogP2.12
TPSA153.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.89
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-hydroxy-1-[[5-(4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methyl]urea
CID 87973346
1-[[4-(3-chloro-4-methoxyphenyl)-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]methyl]-1-hydroxyurea
CID 87973340
4-[5-(3,5-dichloro-4-methoxyphenyl)-3-(hydroxymethyl)pyrazol-1-yl]benzenesulfonamide
CID 22315586
2-[5-(4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]acetamide
CID 139817988
4-[4-chloro-5-(3-chloro-4-methoxyphenyl)imidazol-1-yl]benzenesulfonamide
CID 10294269
2-[5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]acetic acid
CID 12052546
[5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methanesulfinic acid
CID 137462338
4-[5-(3-fluoro-4-methoxyphenyl)-3-(1-fluoro-1-phosphanylethyl)pyrazol-1-yl]benzenesulfonamide
CID 143009192
1-hydroxy-1-[[5-methyl-1-(4-methylsulfonylphenyl)pyrazol-3-yl]methyl]urea
CID 22959188
1-[4-[5-(3-chloro-4-methoxyphenyl)-1-(2-sulfamoylphenyl)pyrazol-3-yl]phenyl]-1-hydroxyurea
CID 22505133
4-[5-(3-bromo-4-methoxyphenyl)-3-cyanopyrazol-1-yl]benzenesulfonamide
CID 22315357
N-(3-chlorophenyl)-2-[5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]-N-methylacetamide
CID 139817998

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(3-chloro-4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methyl]-1-hydroxyurea?
The IUPAC name of 1-[[5-(3-chloro-4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methyl]-1-hydroxyurea (CID 87973466) is 1-[[5-(3-chloro-4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methyl]-1-hydroxyurea.
What is the SMILES notation for 1-[[5-(3-chloro-4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methyl]-1-hydroxyurea?
The canonical SMILES for 1-[[5-(3-chloro-4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methyl]-1-hydroxyurea is COc1ccc(-c2cc(CN(O)C(N)=O)nn2-c2ccc(S(N)(=O)=O)cc2)cc1Cl.
What is the InChIKey of 1-[[5-(3-chloro-4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methyl]-1-hydroxyurea?
The InChIKey is HFMQKXHQWZSZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O5S/c1-29-17-7-2-11(8-15(17)19)16-9-12(10-23(26)18(20)25)22-24(16)13-3-5-14(6-4-13)30(21,27)28/h2-9,26H,10H2,1H3,(H2,20,25)(H2,21,27,28).
What are the key properties of 1-[[5-(3-chloro-4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methyl]-1-hydroxyurea?
1-[[5-(3-chloro-4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methyl]-1-hydroxyurea has a molecular weight of 451.89 g/mol, XLogP of 2.12, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(3-chloro-4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methyl]-1-hydroxyurea is sourced from PubChem (CID 87973466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).