5-propyl-N-[1-[(3-sulfamoylphenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

C21H25N5O4S — CID 171140699

IUPAC5-propyl-N-[1-[(3-sulfamoylphenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCCCC1CCc2onc(C(=O)Nc3cnn(Cc4cccc(S(N)(=O)=O)c4)c3)c2C1
InChIInChI=1S/C21H25N5O4S/c1-2-4-14-7-8-19-18(10-14)20(25-30-19)21(27)24-16-11-23-26(13-16)12-15-5-3-6-17(9-15)31(22,28)29/h3,5-6,9,11,13-14H,2,4,7-8,10,12H2,1H3,(H,24,27)(H2,22,28,29)
InChIKeySPOITRHFPRSRQP-UHFFFAOYSA-N
MW443.53 g/mol
LogP2.72
Rot. Bonds7

About 5-propyl-N-[1-[(3-sulfamoylphenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

5-propyl-N-[1-[(3-sulfamoylphenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (PubChem CID 171140699) has the molecular formula C21H25N5O4S and a molecular weight of 443.53 g/mol. Its IUPAC name is 5-propyl-N-[1-[(3-sulfamoylphenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.

Molecular Properties

Compound Name5-propyl-N-[1-[(3-sulfamoylphenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
PubChem CID171140699
Molecular FormulaC21H25N5O4S
Molecular Weight443.53 g/mol
Exact Mass443.16
IUPAC Name5-propyl-N-[1-[(3-sulfamoylphenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCCCC1CCc2onc(C(=O)Nc3cnn(Cc4cccc(S(N)(=O)=O)c4)c3)c2C1
InChIInChI=1S/C21H25N5O4S/c1-2-4-14-7-8-19-18(10-14)20(25-30-19)21(27)24-16-11-23-26(13-16)12-15-5-3-6-17(9-15)31(22,28)29/h3,5-6,9,11,13-14H,2,4,7-8,10,12H2,1H3,(H,24,27)(H2,22,28,29)
InChIKeySPOITRHFPRSRQP-UHFFFAOYSA-N
XLogP2.72
TPSA133.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-[(4-tert-butylphenyl)methyl]pyrazol-4-yl]-5-propyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 171140598
N-[1-[(5-fluoro-2-methoxyphenyl)methyl]pyrazol-4-yl]-5-propyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 171140599
5-tert-butyl-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 19338126
N-(1-benzylpyrazol-4-yl)-5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 19397570
5-tert-butyl-N-[1-(naphthalen-2-ylmethyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 24827282
N-[1-[(3-chloro-4-methoxyphenyl)methyl]pyrazol-4-yl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 171140757
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 19404079
5-methyl-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 19408025
(5R)-5-tert-butyl-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 92626533
N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 5093515
N-[1-[(4-ethoxyphenyl)methyl]pyrazol-4-yl]-5,5-dimethyl-6,7-dihydro-4H-1,2-benzoxazole-3-carboxamide
CID 171140745
3-amino-N-[1-[[3-(2-cyclohexylethylcarbamoyl)phenyl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide
CID 155212657

Frequently Asked Questions

What is the IUPAC name of 5-propyl-N-[1-[(3-sulfamoylphenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The IUPAC name of 5-propyl-N-[1-[(3-sulfamoylphenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (CID 171140699) is 5-propyl-N-[1-[(3-sulfamoylphenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.
What is the SMILES notation for 5-propyl-N-[1-[(3-sulfamoylphenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The canonical SMILES for 5-propyl-N-[1-[(3-sulfamoylphenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is CCCC1CCc2onc(C(=O)Nc3cnn(Cc4cccc(S(N)(=O)=O)c4)c3)c2C1.
What is the InChIKey of 5-propyl-N-[1-[(3-sulfamoylphenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The InChIKey is SPOITRHFPRSRQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4S/c1-2-4-14-7-8-19-18(10-14)20(25-30-19)21(27)24-16-11-23-26(13-16)12-15-5-3-6-17(9-15)31(22,28)29/h3,5-6,9,11,13-14H,2,4,7-8,10,12H2,1H3,(H,24,27)(H2,22,28,29).
What are the key properties of 5-propyl-N-[1-[(3-sulfamoylphenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
5-propyl-N-[1-[(3-sulfamoylphenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide has a molecular weight of 443.53 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propyl-N-[1-[(3-sulfamoylphenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 171140699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).