(7S)-2-(cyclopropylmethyl)-7-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-5,7-dihydro-4H-pyrano[3,4-c]pyrazole

C16H21N3O2S — CID 97367742

IUPAC(7S)-2-(cyclopropylmethyl)-7-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-5,7-dihydro-4H-pyrano[3,4-c]pyrazole
SMILESCc1nc(COC[C@H]2OCCc3cn(CC4CC4)nc32)cs1
InChIInChI=1S/C16H21N3O2S/c1-11-17-14(10-22-11)8-20-9-15-16-13(4-5-21-15)7-19(18-16)6-12-2-3-12/h7,10,12,15H,2-6,8-9H2,1H3/t15-/m1/s1
InChIKeyVBNJECWNEVQLPP-OAHLLOKOSA-N
MW319.43 g/mol
LogP2.89
Rot. Bonds6

About (7S)-2-(cyclopropylmethyl)-7-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-5,7-dihydro-4H-pyrano[3,4-c]pyrazole

(7S)-2-(cyclopropylmethyl)-7-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-5,7-dihydro-4H-pyrano[3,4-c]pyrazole (PubChem CID 97367742) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is (7S)-2-(cyclopropylmethyl)-7-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-5,7-dihydro-4H-pyrano[3,4-c]pyrazole.

Molecular Properties

Compound Name(7S)-2-(cyclopropylmethyl)-7-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-5,7-dihydro-4H-pyrano[3,4-c]pyrazole
PubChem CID97367742
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name(7S)-2-(cyclopropylmethyl)-7-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-5,7-dihydro-4H-pyrano[3,4-c]pyrazole
SMILESCc1nc(COC[C@H]2OCCc3cn(CC4CC4)nc32)cs1
InChIInChI=1S/C16H21N3O2S/c1-11-17-14(10-22-11)8-20-9-15-16-13(4-5-21-15)7-19(18-16)6-12-2-3-12/h7,10,12,15H,2-6,8-9H2,1H3/t15-/m1/s1
InChIKeyVBNJECWNEVQLPP-OAHLLOKOSA-N
XLogP2.89
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (7S)-2-(cyclopropylmethyl)-7-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-5,7-dihydro-4H-pyrano[3,4-c]pyrazole?
The IUPAC name of (7S)-2-(cyclopropylmethyl)-7-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-5,7-dihydro-4H-pyrano[3,4-c]pyrazole (CID 97367742) is (7S)-2-(cyclopropylmethyl)-7-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-5,7-dihydro-4H-pyrano[3,4-c]pyrazole.
What is the SMILES notation for (7S)-2-(cyclopropylmethyl)-7-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-5,7-dihydro-4H-pyrano[3,4-c]pyrazole?
The canonical SMILES for (7S)-2-(cyclopropylmethyl)-7-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-5,7-dihydro-4H-pyrano[3,4-c]pyrazole is Cc1nc(COC[C@H]2OCCc3cn(CC4CC4)nc32)cs1.
What is the InChIKey of (7S)-2-(cyclopropylmethyl)-7-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-5,7-dihydro-4H-pyrano[3,4-c]pyrazole?
The InChIKey is VBNJECWNEVQLPP-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-11-17-14(10-22-11)8-20-9-15-16-13(4-5-21-15)7-19(18-16)6-12-2-3-12/h7,10,12,15H,2-6,8-9H2,1H3/t15-/m1/s1.
What are the key properties of (7S)-2-(cyclopropylmethyl)-7-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-5,7-dihydro-4H-pyrano[3,4-c]pyrazole?
(7S)-2-(cyclopropylmethyl)-7-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-5,7-dihydro-4H-pyrano[3,4-c]pyrazole has a molecular weight of 319.43 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-(cyclopropylmethyl)-7-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-5,7-dihydro-4H-pyrano[3,4-c]pyrazole is sourced from PubChem (CID 97367742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).