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

C20H17N5O3S — CID 66677321

IUPAC5-(3-methyl-N-sulfinoanilino)-3-(phenylcarbamoyl)pyrazolo[1,5-a]pyrimidine
SMILESCc1cccc(N(c2ccn3ncc(C(=O)Nc4ccccc4)c3n2)S(=O)O)c1
InChIInChI=1S/C20H17N5O3S/c1-14-6-5-9-16(12-14)25(29(27)28)18-10-11-24-19(23-18)17(13-21-24)20(26)22-15-7-3-2-4-8-15/h2-13H,1H3,(H,22,26)(H,27,28)
InChIKeyKXMZZFKFULRAIB-UHFFFAOYSA-N
MW407.46 g/mol
LogP3.56
Rot. Bonds5

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

5-(3-methyl-N-sulfinoanilino)-3-(phenylcarbamoyl)pyrazolo[1,5-a]pyrimidine (PubChem CID 66677321) has the molecular formula C20H17N5O3S and a molecular weight of 407.46 g/mol. Its IUPAC name is 5-(3-methyl-N-sulfinoanilino)-3-(phenylcarbamoyl)pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-(3-methyl-N-sulfinoanilino)-3-(phenylcarbamoyl)pyrazolo[1,5-a]pyrimidine
PubChem CID66677321
Molecular FormulaC20H17N5O3S
Molecular Weight407.46 g/mol
Exact Mass407.11
IUPAC Name5-(3-methyl-N-sulfinoanilino)-3-(phenylcarbamoyl)pyrazolo[1,5-a]pyrimidine
SMILESCc1cccc(N(c2ccn3ncc(C(=O)Nc4ccccc4)c3n2)S(=O)O)c1
InChIInChI=1S/C20H17N5O3S/c1-14-6-5-9-16(12-14)25(29(27)28)18-10-11-24-19(23-18)17(13-21-24)20(26)22-15-7-3-2-4-8-15/h2-13H,1H3,(H,22,26)(H,27,28)
InChIKeyKXMZZFKFULRAIB-UHFFFAOYSA-N
XLogP3.56
TPSA99.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2-methyl-N-sulfinatoanilino)-3-(phenylcarbamoyl)pyrazolo[1,5-a]pyrimidine
CID 66677715
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
5-[1-(3,5-difluorophenyl)ethylamino]-N-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 58063195
N-phenylpyrazolo[1,5-a]pyridine-3-carboxamide
CID 46882438
N-[2-(dimethylamino)quinolin-6-yl]-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122133688
5-[(3-methylimidazol-4-yl)methylamino]-N-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 66676454
5-amino-N-(2-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 145153105
N-(1,3-benzodioxol-5-yl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136523125
5-[(2-ethoxyphenyl)methylamino]-N-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 66677518
5-chloro-N-phenylpyrazolo[1,5-c]pyrimidine-3-carboxamide
CID 87103079

Frequently Asked Questions

What is the IUPAC name of 5-(3-methyl-N-sulfinoanilino)-3-(phenylcarbamoyl)pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 5-(3-methyl-N-sulfinoanilino)-3-(phenylcarbamoyl)pyrazolo[1,5-a]pyrimidine (CID 66677321) is 5-(3-methyl-N-sulfinoanilino)-3-(phenylcarbamoyl)pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-(3-methyl-N-sulfinoanilino)-3-(phenylcarbamoyl)pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-(3-methyl-N-sulfinoanilino)-3-(phenylcarbamoyl)pyrazolo[1,5-a]pyrimidine is Cc1cccc(N(c2ccn3ncc(C(=O)Nc4ccccc4)c3n2)S(=O)O)c1.
What is the InChIKey of 5-(3-methyl-N-sulfinoanilino)-3-(phenylcarbamoyl)pyrazolo[1,5-a]pyrimidine?
The InChIKey is KXMZZFKFULRAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O3S/c1-14-6-5-9-16(12-14)25(29(27)28)18-10-11-24-19(23-18)17(13-21-24)20(26)22-15-7-3-2-4-8-15/h2-13H,1H3,(H,22,26)(H,27,28).
What are the key properties of 5-(3-methyl-N-sulfinoanilino)-3-(phenylcarbamoyl)pyrazolo[1,5-a]pyrimidine?
5-(3-methyl-N-sulfinoanilino)-3-(phenylcarbamoyl)pyrazolo[1,5-a]pyrimidine has a molecular weight of 407.46 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methyl-N-sulfinoanilino)-3-(phenylcarbamoyl)pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 66677321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).