5-(2-methyl-N-sulfinatoanilino)-3-(phenylcarbamoyl)pyrazolo[1,5-a]pyrimidine

C20H16N5O3S- — CID 66677715

IUPAC5-(2-methyl-N-sulfinatoanilino)-3-(phenylcarbamoyl)pyrazolo[1,5-a]pyrimidine
SMILESCc1ccccc1N(c1ccn2ncc(C(=O)Nc3ccccc3)c2n1)S(=O)[O-]
InChIInChI=1S/C20H17N5O3S/c1-14-7-5-6-10-17(14)25(29(27)28)18-11-12-24-19(23-18)16(13-21-24)20(26)22-15-8-3-2-4-9-15/h2-13H,1H3,(H,22,26)(H,27,28)/p-1
InChIKeyNKAVFGOPBVZQFC-UHFFFAOYSA-M
MW406.45 g/mol
LogP3.22
Rot. Bonds5

About 5-(2-methyl-N-sulfinatoanilino)-3-(phenylcarbamoyl)pyrazolo[1,5-a]pyrimidine

5-(2-methyl-N-sulfinatoanilino)-3-(phenylcarbamoyl)pyrazolo[1,5-a]pyrimidine (PubChem CID 66677715) has the molecular formula C20H16N5O3S- and a molecular weight of 406.45 g/mol. Its IUPAC name is 5-(2-methyl-N-sulfinatoanilino)-3-(phenylcarbamoyl)pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-(2-methyl-N-sulfinatoanilino)-3-(phenylcarbamoyl)pyrazolo[1,5-a]pyrimidine
PubChem CID66677715
Molecular FormulaC20H16N5O3S-
Molecular Weight406.45 g/mol
Exact Mass406.10
IUPAC Name5-(2-methyl-N-sulfinatoanilino)-3-(phenylcarbamoyl)pyrazolo[1,5-a]pyrimidine
SMILESCc1ccccc1N(c1ccn2ncc(C(=O)Nc3ccccc3)c2n1)S(=O)[O-]
InChIInChI=1S/C20H17N5O3S/c1-14-7-5-6-10-17(14)25(29(27)28)18-11-12-24-19(23-18)16(13-21-24)20(26)22-15-8-3-2-4-9-15/h2-13H,1H3,(H,22,26)(H,27,28)/p-1
InChIKeyNKAVFGOPBVZQFC-UHFFFAOYSA-M
XLogP3.22
TPSA102.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(2,6-difluoro-N-sulfinoanilino)-3-(phenylcarbamoyl)pyrazolo[1,5-a]pyrimidine
CID 66677774
5-(3-methyl-N-sulfinoanilino)-3-(phenylcarbamoyl)pyrazolo[1,5-a]pyrimidine
CID 66677321
5-amino-N-(2-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 145153105
5-(2-hydroxyethylamino)-N-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 66677577
5-[(2-hydroxyphenyl)methylamino]-N-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 66677802
N-phenylpyrazolo[1,5-a]pyridine-3-carboxamide
CID 46882438
5-[1-(3,5-difluorophenyl)ethylamino]-N-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 58063195
5-[(3-methylimidazol-4-yl)methylamino]-N-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 66676454
N-[2-(dimethylamino)quinolin-6-yl]-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122133688
5-[(2-ethoxyphenyl)methylamino]-N-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 66677518
N-phenyl-5-[[2-(trifluoromethyl)phenyl]sulfonylamino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 66677737
1,5-dimethyl-N-phenylpyrazole-4-carboxamide
CID 13031735

Frequently Asked Questions

What is the IUPAC name of 5-(2-methyl-N-sulfinatoanilino)-3-(phenylcarbamoyl)pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 5-(2-methyl-N-sulfinatoanilino)-3-(phenylcarbamoyl)pyrazolo[1,5-a]pyrimidine (CID 66677715) is 5-(2-methyl-N-sulfinatoanilino)-3-(phenylcarbamoyl)pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-(2-methyl-N-sulfinatoanilino)-3-(phenylcarbamoyl)pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-(2-methyl-N-sulfinatoanilino)-3-(phenylcarbamoyl)pyrazolo[1,5-a]pyrimidine is Cc1ccccc1N(c1ccn2ncc(C(=O)Nc3ccccc3)c2n1)S(=O)[O-].
What is the InChIKey of 5-(2-methyl-N-sulfinatoanilino)-3-(phenylcarbamoyl)pyrazolo[1,5-a]pyrimidine?
The InChIKey is NKAVFGOPBVZQFC-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H17N5O3S/c1-14-7-5-6-10-17(14)25(29(27)28)18-11-12-24-19(23-18)16(13-21-24)20(26)22-15-8-3-2-4-9-15/h2-13H,1H3,(H,22,26)(H,27,28)/p-1.
What are the key properties of 5-(2-methyl-N-sulfinatoanilino)-3-(phenylcarbamoyl)pyrazolo[1,5-a]pyrimidine?
5-(2-methyl-N-sulfinatoanilino)-3-(phenylcarbamoyl)pyrazolo[1,5-a]pyrimidine has a molecular weight of 406.45 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methyl-N-sulfinatoanilino)-3-(phenylcarbamoyl)pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 66677715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).