6-(6-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)-4,5,7,8-tetrahydro-3H-[1,3]thiazolo[4,5-d]azepin-2-one

C14H12BrN5O2S — CID 71748063

IUPAC6-(6-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)-4,5,7,8-tetrahydro-3H-[1,3]thiazolo[4,5-d]azepin-2-one
SMILESO=C(c1cc2ncc(Br)cn2n1)N1CCc2[nH]c(=O)sc2CC1
InChIInChI=1S/C14H12BrN5O2S/c15-8-6-16-12-5-10(18-20(12)7-8)13(21)19-3-1-9-11(2-4-19)23-14(22)17-9/h5-7H,1-4H2,(H,17,22)
InChIKeyNFUGEPSHTBCNFR-UHFFFAOYSA-N
MW394.25 g/mol
LogP1.48
Rot. Bonds1

About 6-(6-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)-4,5,7,8-tetrahydro-3H-[1,3]thiazolo[4,5-d]azepin-2-one

6-(6-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)-4,5,7,8-tetrahydro-3H-[1,3]thiazolo[4,5-d]azepin-2-one (PubChem CID 71748063) has the molecular formula C14H12BrN5O2S and a molecular weight of 394.25 g/mol. Its IUPAC name is 6-(6-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)-4,5,7,8-tetrahydro-3H-[1,3]thiazolo[4,5-d]azepin-2-one.

Molecular Properties

Compound Name6-(6-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)-4,5,7,8-tetrahydro-3H-[1,3]thiazolo[4,5-d]azepin-2-one
PubChem CID71748063
Molecular FormulaC14H12BrN5O2S
Molecular Weight394.25 g/mol
Exact Mass392.99
IUPAC Name6-(6-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)-4,5,7,8-tetrahydro-3H-[1,3]thiazolo[4,5-d]azepin-2-one
SMILESO=C(c1cc2ncc(Br)cn2n1)N1CCc2[nH]c(=O)sc2CC1
InChIInChI=1S/C14H12BrN5O2S/c15-8-6-16-12-5-10(18-20(12)7-8)13(21)19-3-1-9-11(2-4-19)23-14(22)17-9/h5-7H,1-4H2,(H,17,22)
InChIKeyNFUGEPSHTBCNFR-UHFFFAOYSA-N
XLogP1.48
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.25
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-(6-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)-4,5,7,8-tetrahydro-3H-[1,3]thiazolo[4,5-d]azepin-2-one with MolForge

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Related Compounds

(6-Bromopyrazolo[1,5-a]pyrimidin-2-yl)-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)methanone
CID 71748080
(6-Bromopyrazolo[1,5-a]pyrimidin-2-yl)-piperidin-1-ylmethanone
CID 2842282
(6-Bromo-pyrazolo[1,5-a]pyrimidin-2-yl)-(4,5,7,8-tetrahydro-thiazolo[4,5-d]azepin-6-yl)-methanone
CID 71748045
6-(6-Chloro-pyrazolo[1,5-a]pyrimidine-2-carbonyl)-3,4,5,6,7,8-hexahydro-thiazolo[4,5-d]azepin-2-one
CID 71748086
6-bromo-N-(2-methoxyethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2237560
6-(6-Bromo-pyrazolo[1,5-a]pyrimidine-2-carbonyl)-3-methyl-3,4,5,6,7,8-hexahydro-thiazolo[4,5-d]azepin-2-one
CID 71748083
N-[(8-oxo-7,8a-dihydro-1H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 169423319
6-Bromopyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3094292
6-Bromo-N-isobutylpyrazolo[1,5-A]pyrimidine-2-carboxamide
CID 4775733
6-bromo-N-[(1-methyl-1H-pyrazol-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 4775968
N-(2-oxo-2-pyrrolidin-1-ylethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 74235987
6-bromo-N-[3-(1H-imidazol-1-yl)propyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2980525

Frequently Asked Questions

What is the IUPAC name of 6-(6-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)-4,5,7,8-tetrahydro-3H-[1,3]thiazolo[4,5-d]azepin-2-one?
The IUPAC name of 6-(6-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)-4,5,7,8-tetrahydro-3H-[1,3]thiazolo[4,5-d]azepin-2-one (CID 71748063) is 6-(6-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)-4,5,7,8-tetrahydro-3H-[1,3]thiazolo[4,5-d]azepin-2-one.
What is the SMILES notation for 6-(6-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)-4,5,7,8-tetrahydro-3H-[1,3]thiazolo[4,5-d]azepin-2-one?
The canonical SMILES for 6-(6-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)-4,5,7,8-tetrahydro-3H-[1,3]thiazolo[4,5-d]azepin-2-one is O=C(c1cc2ncc(Br)cn2n1)N1CCc2[nH]c(=O)sc2CC1.
What is the InChIKey of 6-(6-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)-4,5,7,8-tetrahydro-3H-[1,3]thiazolo[4,5-d]azepin-2-one?
The InChIKey is NFUGEPSHTBCNFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN5O2S/c15-8-6-16-12-5-10(18-20(12)7-8)13(21)19-3-1-9-11(2-4-19)23-14(22)17-9/h5-7H,1-4H2,(H,17,22).
What are the key properties of 6-(6-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)-4,5,7,8-tetrahydro-3H-[1,3]thiazolo[4,5-d]azepin-2-one?
6-(6-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)-4,5,7,8-tetrahydro-3H-[1,3]thiazolo[4,5-d]azepin-2-one has a molecular weight of 394.25 g/mol, XLogP of 1.48, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)-4,5,7,8-tetrahydro-3H-[1,3]thiazolo[4,5-d]azepin-2-one is sourced from PubChem (CID 71748063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).