N-[5-(3-bromophenyl)-1-[2-[(trimethyl-λ4-sulfanyl)methoxy]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C22H25BrN6O2S — CID 131983094

IUPACN-[5-(3-bromophenyl)-1-[2-[(trimethyl-λ4-sulfanyl)methoxy]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCS(C)(C)COCCn1ncc(NC(=O)c2cnn3cccnc23)c1-c1cccc(Br)c1
InChIInChI=1S/C22H25BrN6O2S/c1-32(2,3)15-31-11-10-28-20(16-6-4-7-17(23)12-16)19(14-26-28)27-22(30)18-13-25-29-9-5-8-24-21(18)29/h4-9,12-14H,10-11,15H2,1-3H3,(H,27,30)
InChIKeySRMVRWLMZRHEPQ-UHFFFAOYSA-N
MW517.45 g/mol
LogP4.28
Rot. Bonds8

About N-[5-(3-bromophenyl)-1-[2-[(trimethyl-λ4-sulfanyl)methoxy]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[5-(3-bromophenyl)-1-[2-[(trimethyl-λ4-sulfanyl)methoxy]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 131983094) has the molecular formula C22H25BrN6O2S and a molecular weight of 517.45 g/mol. Its IUPAC name is N-[5-(3-bromophenyl)-1-[2-[(trimethyl-λ4-sulfanyl)methoxy]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[5-(3-bromophenyl)-1-[2-[(trimethyl-λ4-sulfanyl)methoxy]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID131983094
Molecular FormulaC22H25BrN6O2S
Molecular Weight517.45 g/mol
Exact Mass516.09
IUPAC NameN-[5-(3-bromophenyl)-1-[2-[(trimethyl-λ4-sulfanyl)methoxy]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCS(C)(C)COCCn1ncc(NC(=O)c2cnn3cccnc23)c1-c1cccc(Br)c1
InChIInChI=1S/C22H25BrN6O2S/c1-32(2,3)15-31-11-10-28-20(16-6-4-7-17(23)12-16)19(14-26-28)27-22(30)18-13-25-29-9-5-8-24-21(18)29/h4-9,12-14H,10-11,15H2,1-3H3,(H,27,30)
InChIKeySRMVRWLMZRHEPQ-UHFFFAOYSA-N
XLogP4.28
TPSA86.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.45
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-(3-bromophenyl)-1-[2-[(trimethyl-λ4-sulfanyl)methoxy]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[5-(3-bromophenyl)-1-[2-[(trimethyl-λ4-sulfanyl)methoxy]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 131983094) is N-[5-(3-bromophenyl)-1-[2-[(trimethyl-λ4-sulfanyl)methoxy]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[5-(3-bromophenyl)-1-[2-[(trimethyl-λ4-sulfanyl)methoxy]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[5-(3-bromophenyl)-1-[2-[(trimethyl-λ4-sulfanyl)methoxy]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CS(C)(C)COCCn1ncc(NC(=O)c2cnn3cccnc23)c1-c1cccc(Br)c1.
What is the InChIKey of N-[5-(3-bromophenyl)-1-[2-[(trimethyl-λ4-sulfanyl)methoxy]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is SRMVRWLMZRHEPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN6O2S/c1-32(2,3)15-31-11-10-28-20(16-6-4-7-17(23)12-16)19(14-26-28)27-22(30)18-13-25-29-9-5-8-24-21(18)29/h4-9,12-14H,10-11,15H2,1-3H3,(H,27,30).
What are the key properties of N-[5-(3-bromophenyl)-1-[2-[(trimethyl-λ4-sulfanyl)methoxy]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[5-(3-bromophenyl)-1-[2-[(trimethyl-λ4-sulfanyl)methoxy]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 517.45 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-bromophenyl)-1-[2-[(trimethyl-λ4-sulfanyl)methoxy]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 131983094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).