(3aS,6aR)-1-cyclopropylsulfonyl-4-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one

C13H18N4O3S — CID 97386409

IUPAC(3aS,6aR)-1-cyclopropylsulfonyl-4-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESCn1cc(N2C(=O)C[C@@H]3[C@@H]2CCN3S(=O)(=O)C2CC2)cn1
InChIInChI=1S/C13H18N4O3S/c1-15-8-9(7-14-15)17-11-4-5-16(12(11)6-13(17)18)21(19,20)10-2-3-10/h7-8,10-12H,2-6H2,1H3/t11-,12+/m0/s1
InChIKeyWOHWDFQTKIEJKL-NWDGAFQWSA-N
MW310.38 g/mol
LogP0.09
Rot. Bonds3

About (3aS,6aR)-1-cyclopropylsulfonyl-4-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one

(3aS,6aR)-1-cyclopropylsulfonyl-4-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (PubChem CID 97386409) has the molecular formula C13H18N4O3S and a molecular weight of 310.38 g/mol. Its IUPAC name is (3aS,6aR)-1-cyclopropylsulfonyl-4-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.

Molecular Properties

Compound Name(3aS,6aR)-1-cyclopropylsulfonyl-4-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
PubChem CID97386409
Molecular FormulaC13H18N4O3S
Molecular Weight310.38 g/mol
Exact Mass310.11
IUPAC Name(3aS,6aR)-1-cyclopropylsulfonyl-4-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESCn1cc(N2C(=O)C[C@@H]3[C@@H]2CCN3S(=O)(=O)C2CC2)cn1
InChIInChI=1S/C13H18N4O3S/c1-15-8-9(7-14-15)17-11-4-5-16(12(11)6-13(17)18)21(19,20)10-2-3-10/h7-8,10-12H,2-6H2,1H3/t11-,12+/m0/s1
InChIKeyWOHWDFQTKIEJKL-NWDGAFQWSA-N
XLogP0.09
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3aR,7aR)-1-methyl-4-(1-methylpyrazol-4-yl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 124815421
4-[4-(1-methylpyrazol-4-yl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-oxobutanoic acid
CID 131661146
(3aS,6aR)-1-(furan-2-ylmethyl)-4-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97422929
(3aR,6aS)-4-(1-methylpyrazol-4-yl)-1-[(5-methylthiophen-2-yl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 124819401
(3aS,6aR)-4-(1-methylpyrazol-4-yl)-1-(pyridine-3-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97378491
(3aR,6aS)-1-(cyclopropylmethyl)-4-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
CID 155862661
(3aR,6aS)-1-(furan-2-carbonyl)-4-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97386401
(3aR,6aS)-1-(1H-indole-5-carbonyl)-4-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97386406
(3aS,6aR)-4-(1-methylpyrazol-4-yl)-1-(pyridine-3-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
CID 155862365
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CID 134690004
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CID 97344654
(3aS,7aR)-4-(1-methylpyrazol-4-yl)-1-(pyridine-4-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97379366

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-1-cyclopropylsulfonyl-4-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The IUPAC name of (3aS,6aR)-1-cyclopropylsulfonyl-4-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (CID 97386409) is (3aS,6aR)-1-cyclopropylsulfonyl-4-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.
What is the SMILES notation for (3aS,6aR)-1-cyclopropylsulfonyl-4-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The canonical SMILES for (3aS,6aR)-1-cyclopropylsulfonyl-4-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is Cn1cc(N2C(=O)C[C@@H]3[C@@H]2CCN3S(=O)(=O)C2CC2)cn1.
What is the InChIKey of (3aS,6aR)-1-cyclopropylsulfonyl-4-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The InChIKey is WOHWDFQTKIEJKL-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H18N4O3S/c1-15-8-9(7-14-15)17-11-4-5-16(12(11)6-13(17)18)21(19,20)10-2-3-10/h7-8,10-12H,2-6H2,1H3/t11-,12+/m0/s1.
What are the key properties of (3aS,6aR)-1-cyclopropylsulfonyl-4-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
(3aS,6aR)-1-cyclopropylsulfonyl-4-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one has a molecular weight of 310.38 g/mol, XLogP of 0.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-1-cyclopropylsulfonyl-4-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is sourced from PubChem (CID 97386409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).