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

C14H12ClN5O2S — CID 71748086

IUPAC6-(6-chloropyrazolo[1,5-a]pyrimidine-2-carbonyl)-4,5,7,8-tetrahydro-3H-[1,3]thiazolo[4,5-d]azepin-2-one
SMILESO=C(c1cc2ncc(Cl)cn2n1)N1CCc2[nH]c(=O)sc2CC1
InChIInChI=1S/C14H12ClN5O2S/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)
InChIKeyPHTXEXDUGBXUIJ-UHFFFAOYSA-N
MW349.80 g/mol
LogP1.37
Rot. Bonds1

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

6-(6-chloropyrazolo[1,5-a]pyrimidine-2-carbonyl)-4,5,7,8-tetrahydro-3H-[1,3]thiazolo[4,5-d]azepin-2-one (PubChem CID 71748086) has the molecular formula C14H12ClN5O2S and a molecular weight of 349.80 g/mol. Its IUPAC name is 6-(6-chloropyrazolo[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-chloropyrazolo[1,5-a]pyrimidine-2-carbonyl)-4,5,7,8-tetrahydro-3H-[1,3]thiazolo[4,5-d]azepin-2-one
PubChem CID71748086
Molecular FormulaC14H12ClN5O2S
Molecular Weight349.80 g/mol
Exact Mass349.04
IUPAC Name6-(6-chloropyrazolo[1,5-a]pyrimidine-2-carbonyl)-4,5,7,8-tetrahydro-3H-[1,3]thiazolo[4,5-d]azepin-2-one
SMILESO=C(c1cc2ncc(Cl)cn2n1)N1CCc2[nH]c(=O)sc2CC1
InChIInChI=1S/C14H12ClN5O2S/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)
InChIKeyPHTXEXDUGBXUIJ-UHFFFAOYSA-N
XLogP1.37
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.80
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-(6-chloropyrazolo[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-Chloro-pyrazolo[1,5-a]pyrimidin-2-yl)-(4,5,7,8-tetrahydro-thiazolo[4,5-d]azepin-6-yl)-methanone
CID 71748062
6-(6-Bromo-pyrazolo[1,5-a]pyrimidine-2-carbonyl)-3,4,5,6,7,8-hexahydro-thiazolo[4,5-d]azepin-2-one
CID 71748063
(6-Chloro-pyrazolo[1,5-a]pyrimidin-2-yl)-(2-methyl-4,5,7,8-tetrahydro-thiazolo[4,5-d]azepin-6-yl)-methanone
CID 71748065
N-allyl-3-chloropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2171634
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-(2-oxo-2-pyrrolidin-1-ylethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 74235987
N-[2-(4-chloropyrazol-1-yl)ethyl]-5,7-bis(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19283433
N-[3-(4-chloropyrazol-1-yl)propyl]-5,7-bis(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19330309
N-[3-(4-chloropyrazol-1-yl)propyl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19449491
N-propylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19416935
N-ethylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19440319
(6-Chloro-pyrazolo[1,5-a]pyrimidin-2-yl)-[4-(1H-tetrazol-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-methanone
CID 24811714

Frequently Asked Questions

What is the IUPAC name of 6-(6-chloropyrazolo[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-chloropyrazolo[1,5-a]pyrimidine-2-carbonyl)-4,5,7,8-tetrahydro-3H-[1,3]thiazolo[4,5-d]azepin-2-one (CID 71748086) is 6-(6-chloropyrazolo[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-chloropyrazolo[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-chloropyrazolo[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(Cl)cn2n1)N1CCc2[nH]c(=O)sc2CC1.
What is the InChIKey of 6-(6-chloropyrazolo[1,5-a]pyrimidine-2-carbonyl)-4,5,7,8-tetrahydro-3H-[1,3]thiazolo[4,5-d]azepin-2-one?
The InChIKey is PHTXEXDUGBXUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN5O2S/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-chloropyrazolo[1,5-a]pyrimidine-2-carbonyl)-4,5,7,8-tetrahydro-3H-[1,3]thiazolo[4,5-d]azepin-2-one?
6-(6-chloropyrazolo[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 349.80 g/mol, XLogP of 1.37, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-chloropyrazolo[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 71748086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).