N-(4-bromothiophen-3-yl)-5-(1,4-diazepan-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C16H17BrN6OS — CID 122516671

IUPACN-(4-bromothiophen-3-yl)-5-(1,4-diazepan-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1cscc1Br)c1cnn2ccc(N3CCCNCC3)nc12
InChIInChI=1S/C16H17BrN6OS/c17-12-9-25-10-13(12)20-16(24)11-8-19-23-6-2-14(21-15(11)23)22-5-1-3-18-4-7-22/h2,6,8-10,18H,1,3-5,7H2,(H,20,24)
InChIKeyIDRJFQWRPRICNX-UHFFFAOYSA-N
MW421.32 g/mol
LogP2.61
Rot. Bonds3

About N-(4-bromothiophen-3-yl)-5-(1,4-diazepan-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-(4-bromothiophen-3-yl)-5-(1,4-diazepan-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 122516671) has the molecular formula C16H17BrN6OS and a molecular weight of 421.32 g/mol. Its IUPAC name is N-(4-bromothiophen-3-yl)-5-(1,4-diazepan-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-(4-bromothiophen-3-yl)-5-(1,4-diazepan-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID122516671
Molecular FormulaC16H17BrN6OS
Molecular Weight421.32 g/mol
Exact Mass420.04
IUPAC NameN-(4-bromothiophen-3-yl)-5-(1,4-diazepan-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1cscc1Br)c1cnn2ccc(N3CCCNCC3)nc12
InChIInChI=1S/C16H17BrN6OS/c17-12-9-25-10-13(12)20-16(24)11-8-19-23-6-2-14(21-15(11)23)22-5-1-3-18-4-7-22/h2,6,8-10,18H,1,3-5,7H2,(H,20,24)
InChIKeyIDRJFQWRPRICNX-UHFFFAOYSA-N
XLogP2.61
TPSA74.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.32
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-(1,4-diazepan-1-yl)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122516630
N-(1,3-dimethylpyrazol-4-yl)-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 138727003
N-methyl-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methylpropanoic acid
CID 162266155
N-ethyl-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methylpropanoic acid
CID 159646006
3,3-difluorobutan-2-one;5-piperazin-1-yl-N-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 145153138
N-[3-(difluoromethyl)-1-[4-(methylcarbamoyl)phenyl]pyrazol-4-yl]-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 177055410
N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-5-piperidin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 155274061
2-fluoropropanoic acid;5-piperazin-1-yl-N-[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 145153258
N-[5-(difluoromethyl)-1H-pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 146599617
1-(5-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl)ethanone
CID 170379383
N-(4-bromothiophen-3-yl)-2-(1,4-diazepan-1-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 134262242
N-(2,2-difluoro-2-phosphanylethyl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 134386392

Frequently Asked Questions

What is the IUPAC name of N-(4-bromothiophen-3-yl)-5-(1,4-diazepan-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-(4-bromothiophen-3-yl)-5-(1,4-diazepan-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 122516671) is N-(4-bromothiophen-3-yl)-5-(1,4-diazepan-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-(4-bromothiophen-3-yl)-5-(1,4-diazepan-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-(4-bromothiophen-3-yl)-5-(1,4-diazepan-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1cscc1Br)c1cnn2ccc(N3CCCNCC3)nc12.
What is the InChIKey of N-(4-bromothiophen-3-yl)-5-(1,4-diazepan-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is IDRJFQWRPRICNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN6OS/c17-12-9-25-10-13(12)20-16(24)11-8-19-23-6-2-14(21-15(11)23)22-5-1-3-18-4-7-22/h2,6,8-10,18H,1,3-5,7H2,(H,20,24).
What are the key properties of N-(4-bromothiophen-3-yl)-5-(1,4-diazepan-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-(4-bromothiophen-3-yl)-5-(1,4-diazepan-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 421.32 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromothiophen-3-yl)-5-(1,4-diazepan-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 122516671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).