(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-(2,4-dimethyl-1,3-thiazol-5-yl)methanone

C16H20N4OS — CID 146044555

IUPAC(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
SMILESCc1nc(C)c(C(=O)N2CCc3[nH]nc(C4CC4)c3CC2)s1
InChIInChI=1S/C16H20N4OS/c1-9-15(22-10(2)17-9)16(21)20-7-5-12-13(6-8-20)18-19-14(12)11-3-4-11/h11H,3-8H2,1-2H3,(H,18,19)
InChIKeyKQPWYAXPQDMNBW-UHFFFAOYSA-N
MW316.43 g/mol
LogP2.60
Rot. Bonds2

About (3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-(2,4-dimethyl-1,3-thiazol-5-yl)methanone

(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-(2,4-dimethyl-1,3-thiazol-5-yl)methanone (PubChem CID 146044555) has the molecular formula C16H20N4OS and a molecular weight of 316.43 g/mol. Its IUPAC name is (3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-(2,4-dimethyl-1,3-thiazol-5-yl)methanone.

Molecular Properties

Compound Name(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
PubChem CID146044555
Molecular FormulaC16H20N4OS
Molecular Weight316.43 g/mol
Exact Mass316.14
IUPAC Name(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
SMILESCc1nc(C)c(C(=O)N2CCc3[nH]nc(C4CC4)c3CC2)s1
InChIInChI=1S/C16H20N4OS/c1-9-15(22-10(2)17-9)16(21)20-7-5-12-13(6-8-20)18-19-14(12)11-3-4-11/h11H,3-8H2,1-2H3,(H,18,19)
InChIKeyKQPWYAXPQDMNBW-UHFFFAOYSA-N
XLogP2.60
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-(2,4-dimethyl-1,3-thiazol-5-yl)methanone?
The IUPAC name of (3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-(2,4-dimethyl-1,3-thiazol-5-yl)methanone (CID 146044555) is (3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-(2,4-dimethyl-1,3-thiazol-5-yl)methanone.
What is the SMILES notation for (3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-(2,4-dimethyl-1,3-thiazol-5-yl)methanone?
The canonical SMILES for (3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-(2,4-dimethyl-1,3-thiazol-5-yl)methanone is Cc1nc(C)c(C(=O)N2CCc3[nH]nc(C4CC4)c3CC2)s1.
What is the InChIKey of (3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-(2,4-dimethyl-1,3-thiazol-5-yl)methanone?
The InChIKey is KQPWYAXPQDMNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4OS/c1-9-15(22-10(2)17-9)16(21)20-7-5-12-13(6-8-20)18-19-14(12)11-3-4-11/h11H,3-8H2,1-2H3,(H,18,19).
What are the key properties of (3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-(2,4-dimethyl-1,3-thiazol-5-yl)methanone?
(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-(2,4-dimethyl-1,3-thiazol-5-yl)methanone has a molecular weight of 316.43 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-(2,4-dimethyl-1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 146044555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).