(4aR,7aS)-1-(cyclopropylmethyl)-4-[(1-phenylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide

C20H26N4O2S — CID 70720056

IUPAC(4aR,7aS)-1-(cyclopropylmethyl)-4-[(1-phenylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESO=S1(=O)C[C@@H]2[C@H](C1)N(Cc1cnn(-c3ccccc3)c1)CCN2CC1CC1
InChIInChI=1S/C20H26N4O2S/c25-27(26)14-19-20(15-27)23(9-8-22(19)11-16-6-7-16)12-17-10-21-24(13-17)18-4-2-1-3-5-18/h1-5,10,13,16,19-20H,6-9,11-12,14-15H2/t19-,20+/m1/s1
InChIKeyJSQUDRWMNNKKJN-UXHICEINSA-N
MW386.52 g/mol
LogP1.57
Rot. Bonds5

About (4aR,7aS)-1-(cyclopropylmethyl)-4-[(1-phenylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide

(4aR,7aS)-1-(cyclopropylmethyl)-4-[(1-phenylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (PubChem CID 70720056) has the molecular formula C20H26N4O2S and a molecular weight of 386.52 g/mol. Its IUPAC name is (4aR,7aS)-1-(cyclopropylmethyl)-4-[(1-phenylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide.

Molecular Properties

Compound Name(4aR,7aS)-1-(cyclopropylmethyl)-4-[(1-phenylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
PubChem CID70720056
Molecular FormulaC20H26N4O2S
Molecular Weight386.52 g/mol
Exact Mass386.18
IUPAC Name(4aR,7aS)-1-(cyclopropylmethyl)-4-[(1-phenylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESO=S1(=O)C[C@@H]2[C@H](C1)N(Cc1cnn(-c3ccccc3)c1)CCN2CC1CC1
InChIInChI=1S/C20H26N4O2S/c25-27(26)14-19-20(15-27)23(9-8-22(19)11-16-6-7-16)12-17-10-21-24(13-17)18-4-2-1-3-5-18/h1-5,10,13,16,19-20H,6-9,11-12,14-15H2/t19-,20+/m1/s1
InChIKeyJSQUDRWMNNKKJN-UXHICEINSA-N
XLogP1.57
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4aR,7aS)-1-(cyclopropylmethyl)-4-[(1-phenylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide with MolForge

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Related Compounds

(4aS,7aR)-1-methyl-4-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 133114547
(4aR,7aS)-1-benzyl-4-[(1-ethylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70743884
(4aR,7aS)-4-[[1-(2-chlorophenyl)pyrazol-4-yl]methyl]-1-methyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70704984
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(1-phenylpyrazol-4-yl)acetamide
CID 18152365
3-methyl-1-[(1-phenylpyrazol-4-yl)methyl]pyrrolidine-2-carboxylic acid
CID 102784885
(4aR,7aS)-1-(cyclopropylmethyl)-4-[(2-methylnaphthalen-1-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70733606
[3-methyl-1-[(1-phenylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methanol
CID 102788095
2-[4-[(1-phenylpyrazol-4-yl)methyl]morpholin-3-yl]cyclopentan-1-ol
CID 128982395
1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[(1-phenylpyrazol-4-yl)methyl]urea
CID 94067419
N-(cyclopropylmethyl)-1-[(1-phenylpyrazol-4-yl)methyl]piperidin-4-amine;hydrochloride
CID 119926338
N-cyclopropyl-1-[(1-phenylpyrazol-4-yl)methyl]pyrrolidine-2-carboxamide
CID 78851425
(4aR,7aS)-1-(cyclopropylmethyl)-4-[(3-methylthiophen-2-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70779331

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-1-(cyclopropylmethyl)-4-[(1-phenylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The IUPAC name of (4aR,7aS)-1-(cyclopropylmethyl)-4-[(1-phenylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (CID 70720056) is (4aR,7aS)-1-(cyclopropylmethyl)-4-[(1-phenylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide.
What is the SMILES notation for (4aR,7aS)-1-(cyclopropylmethyl)-4-[(1-phenylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The canonical SMILES for (4aR,7aS)-1-(cyclopropylmethyl)-4-[(1-phenylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is O=S1(=O)C[C@@H]2[C@H](C1)N(Cc1cnn(-c3ccccc3)c1)CCN2CC1CC1.
What is the InChIKey of (4aR,7aS)-1-(cyclopropylmethyl)-4-[(1-phenylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The InChIKey is JSQUDRWMNNKKJN-UXHICEINSA-N. The full InChI is InChI=1S/C20H26N4O2S/c25-27(26)14-19-20(15-27)23(9-8-22(19)11-16-6-7-16)12-17-10-21-24(13-17)18-4-2-1-3-5-18/h1-5,10,13,16,19-20H,6-9,11-12,14-15H2/t19-,20+/m1/s1.
What are the key properties of (4aR,7aS)-1-(cyclopropylmethyl)-4-[(1-phenylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
(4aR,7aS)-1-(cyclopropylmethyl)-4-[(1-phenylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide has a molecular weight of 386.52 g/mol, XLogP of 1.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-1-(cyclopropylmethyl)-4-[(1-phenylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is sourced from PubChem (CID 70720056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).