3-phenyl-1-propyl-N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]pyrazole-5-carboxamide

C23H22N6OS — CID 145039706

IUPAC3-phenyl-1-propyl-N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]pyrazole-5-carboxamide
SMILESCCCn1nc(-c2ccccc2)cc1C(=O)Nc1ccc(SNc2ncccn2)cc1
InChIInChI=1S/C23H22N6OS/c1-2-15-29-21(16-20(27-29)17-7-4-3-5-8-17)22(30)26-18-9-11-19(12-10-18)31-28-23-24-13-6-14-25-23/h3-14,16H,2,15H2,1H3,(H,26,30)(H,24,25,28)
InChIKeyLSNNMEOYICUDDN-UHFFFAOYSA-N
MW430.54 g/mol
LogP5.12
Rot. Bonds8

About 3-phenyl-1-propyl-N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]pyrazole-5-carboxamide

3-phenyl-1-propyl-N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]pyrazole-5-carboxamide (PubChem CID 145039706) has the molecular formula C23H22N6OS and a molecular weight of 430.54 g/mol. Its IUPAC name is 3-phenyl-1-propyl-N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-phenyl-1-propyl-N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]pyrazole-5-carboxamide
PubChem CID145039706
Molecular FormulaC23H22N6OS
Molecular Weight430.54 g/mol
Exact Mass430.16
IUPAC Name3-phenyl-1-propyl-N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]pyrazole-5-carboxamide
SMILESCCCn1nc(-c2ccccc2)cc1C(=O)Nc1ccc(SNc2ncccn2)cc1
InChIInChI=1S/C23H22N6OS/c1-2-15-29-21(16-20(27-29)17-7-4-3-5-8-17)22(30)26-18-9-11-19(12-10-18)31-28-23-24-13-6-14-25-23/h3-14,16H,2,15H2,1H3,(H,26,30)(H,24,25,28)
InChIKeyLSNNMEOYICUDDN-UHFFFAOYSA-N
XLogP5.12
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.54
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-phenyl-N-(4-piperazin-1-ylphenyl)-1-propylpyrazole-5-carboxamide
CID 66738117
4-methyl-N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]benzamide
CID 145039658
N-phenyl-2-propylpyrazole-3-carboxamide
CID 39891941
N-(4-chlorophenyl)-1-[4-[5-[(4-chlorophenyl)carbamoyl]-3-pyridin-4-ylpyrazol-1-yl]butyl]-3-pyridin-4-ylpyrazole-5-carboxamide
CID 175497561
N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]-1H-1,2,4-triazole-5-carboxamide
CID 145039639
1-methyl-3-phenyl-N-(4-pyridin-2-ylpyrimidin-2-yl)pyrazole-5-carboxamide
CID 157013310
N-(3-methylphenyl)-1-[4-[5-[(3-methylphenyl)carbamoyl]-3-pyridin-4-ylpyrazol-1-yl]butyl]-3-pyridin-4-ylpyrazole-5-carboxamide
CID 175497589
2-ethyl-5-methyl-N-(4-propylsulfanylphenyl)pyrazole-3-carboxamide
CID 131946446
3-(2,4-dimethoxyphenyl)-N-(4-methylphenyl)-1-propylpyrazole-5-carboxamide
CID 42879228
N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-1,3-diphenylpyrazole-5-carboxamide
CID 2650045
N-(3-cyanophenyl)-1-[4-[5-[(3-cyanophenyl)carbamoyl]-3-pyridin-4-ylpyrazol-1-yl]butyl]-3-pyridin-4-ylpyrazole-5-carboxamide
CID 175497566
N-[4-(benzoylsulfamoyl)phenyl]-1-methyl-3-phenylpyrazole-5-carboxamide
CID 118947290

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1-propyl-N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]pyrazole-5-carboxamide?
The IUPAC name of 3-phenyl-1-propyl-N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]pyrazole-5-carboxamide (CID 145039706) is 3-phenyl-1-propyl-N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]pyrazole-5-carboxamide.
What is the SMILES notation for 3-phenyl-1-propyl-N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]pyrazole-5-carboxamide?
The canonical SMILES for 3-phenyl-1-propyl-N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]pyrazole-5-carboxamide is CCCn1nc(-c2ccccc2)cc1C(=O)Nc1ccc(SNc2ncccn2)cc1.
What is the InChIKey of 3-phenyl-1-propyl-N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]pyrazole-5-carboxamide?
The InChIKey is LSNNMEOYICUDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6OS/c1-2-15-29-21(16-20(27-29)17-7-4-3-5-8-17)22(30)26-18-9-11-19(12-10-18)31-28-23-24-13-6-14-25-23/h3-14,16H,2,15H2,1H3,(H,26,30)(H,24,25,28).
What are the key properties of 3-phenyl-1-propyl-N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]pyrazole-5-carboxamide?
3-phenyl-1-propyl-N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]pyrazole-5-carboxamide has a molecular weight of 430.54 g/mol, XLogP of 5.12, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-propyl-N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]pyrazole-5-carboxamide is sourced from PubChem (CID 145039706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).