[2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl] 7-amino-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate

C25H20N8O2S — CID 6417781

IUPAC[2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl] 7-amino-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCc1cc2ncc(C(=O)Oc3ccccc3NC(=S)Nc3ccc(-c4ccccc4)nn3)c(N)n2n1
InChIInChI=1S/C25H20N8O2S/c1-15-13-22-27-14-17(23(26)33(22)32-15)24(34)35-20-10-6-5-9-19(20)28-25(36)29-21-12-11-18(30-31-21)16-7-3-2-4-8-16/h2-14H,26H2,1H3,(H2,28,29,31,36)
InChIKeyVZEOTEVPAFTBFS-UHFFFAOYSA-N
MW496.56 g/mol
LogP4.11
Rot. Bonds5

About [2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl] 7-amino-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate

[2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl] 7-amino-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 6417781) has the molecular formula C25H20N8O2S and a molecular weight of 496.56 g/mol. Its IUPAC name is [2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl] 7-amino-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name[2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl] 7-amino-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID6417781
Molecular FormulaC25H20N8O2S
Molecular Weight496.56 g/mol
Exact Mass496.14
IUPAC Name[2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl] 7-amino-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCc1cc2ncc(C(=O)Oc3ccccc3NC(=S)Nc3ccc(-c4ccccc4)nn3)c(N)n2n1
InChIInChI=1S/C25H20N8O2S/c1-15-13-22-27-14-17(23(26)33(22)32-15)24(34)35-20-10-6-5-9-19(20)28-25(36)29-21-12-11-18(30-31-21)16-7-3-2-4-8-16/h2-14H,26H2,1H3,(H2,28,29,31,36)
InChIKeyVZEOTEVPAFTBFS-UHFFFAOYSA-N
XLogP4.11
TPSA132.35 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl] 3-amino-5-methylhexanoate
CID 6417770
[2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl] 3-amino-3-(2-bromophenyl)propanoate
CID 6417715
[2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl] 3-amino-3-thiophen-3-ylpropanoate
CID 6417801
[2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl]methyl 2-(2-amino-5-methyl-1,3-thiazol-4-yl)acetate
CID 6417905
2,7-dimethyl-N-(2-phenylsulfanylphenyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 24655628
ethyl N-(6-phenylpyridazin-3-yl)carbamate
CID 59867445
1-[2-[3-(4-aminopyrimidin-2-yl)-4-pyridinyl]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea
CID 6417947
[2-[(6-phenylpyridazin-3-yl)carbamoylamino]phenyl] 3-amino-3-(2-fluorophenyl)propanoate
CID 6417493
methyl 5-pentan-3-yl-2-[2-[(6-phenylpyridazin-3-yl)carbamothioylamino]anilino]-1,3-thiazole-4-carboxylate
CID 6417697
1-[2-[[1-amino-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea
CID 6417847
2-amino-2-phenyl-N-[2-[(6-phenylpyridazin-3-yl)carbamoylamino]phenoxy]acetamide
CID 6417496
[2-[(6-phenylpyridazin-3-yl)carbamoylamino]phenyl] 3-amino-3-(4-methoxyphenyl)propanoate
CID 6417506

Frequently Asked Questions

What is the IUPAC name of [2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl] 7-amino-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of [2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl] 7-amino-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate (CID 6417781) is [2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl] 7-amino-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for [2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl] 7-amino-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for [2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl] 7-amino-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate is Cc1cc2ncc(C(=O)Oc3ccccc3NC(=S)Nc3ccc(-c4ccccc4)nn3)c(N)n2n1.
What is the InChIKey of [2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl] 7-amino-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is VZEOTEVPAFTBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N8O2S/c1-15-13-22-27-14-17(23(26)33(22)32-15)24(34)35-20-10-6-5-9-19(20)28-25(36)29-21-12-11-18(30-31-21)16-7-3-2-4-8-16/h2-14H,26H2,1H3,(H2,28,29,31,36).
What are the key properties of [2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl] 7-amino-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate?
[2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl] 7-amino-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 496.56 g/mol, XLogP of 4.11, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl] 7-amino-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 6417781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).