(3aS,6aR)-4-[(1-methylpyrazol-4-yl)methyl]-1-[[(3R)-oxolan-3-yl]methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole

C16H26N4O — CID 98777204

IUPAC(3aS,6aR)-4-[(1-methylpyrazol-4-yl)methyl]-1-[[(3R)-oxolan-3-yl]methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
SMILESCn1cc(CN2CC[C@@H]3[C@@H]2CCN3C[C@H]2CCOC2)cn1
InChIInChI=1S/C16H26N4O/c1-18-9-14(8-17-18)11-20-6-3-15-16(20)2-5-19(15)10-13-4-7-21-12-13/h8-9,13,15-16H,2-7,10-12H2,1H3/t13-,15-,16+/m1/s1
InChIKeyWBWFCBSQCFUTSX-BMFZPTHFSA-N
MW290.41 g/mol
LogP1.11
Rot. Bonds4

About (3aS,6aR)-4-[(1-methylpyrazol-4-yl)methyl]-1-[[(3R)-oxolan-3-yl]methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole

(3aS,6aR)-4-[(1-methylpyrazol-4-yl)methyl]-1-[[(3R)-oxolan-3-yl]methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole (PubChem CID 98777204) has the molecular formula C16H26N4O and a molecular weight of 290.41 g/mol. Its IUPAC name is (3aS,6aR)-4-[(1-methylpyrazol-4-yl)methyl]-1-[[(3R)-oxolan-3-yl]methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole.

Molecular Properties

Compound Name(3aS,6aR)-4-[(1-methylpyrazol-4-yl)methyl]-1-[[(3R)-oxolan-3-yl]methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
PubChem CID98777204
Molecular FormulaC16H26N4O
Molecular Weight290.41 g/mol
Exact Mass290.21
IUPAC Name(3aS,6aR)-4-[(1-methylpyrazol-4-yl)methyl]-1-[[(3R)-oxolan-3-yl]methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
SMILESCn1cc(CN2CC[C@@H]3[C@@H]2CCN3C[C@H]2CCOC2)cn1
InChIInChI=1S/C16H26N4O/c1-18-9-14(8-17-18)11-20-6-3-15-16(20)2-5-19(15)10-13-4-7-21-12-13/h8-9,13,15-16H,2-7,10-12H2,1H3/t13-,15-,16+/m1/s1
InChIKeyWBWFCBSQCFUTSX-BMFZPTHFSA-N
XLogP1.11
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aS,6aR)-4-[(1-methylpyrazol-4-yl)methyl]-1-[[(3R)-oxolan-3-yl]methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole with MolForge

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Related Compounds

(3aS,6aR)-4-[(1-methylpyrazol-4-yl)methyl]-1-prop-2-enyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 124816025
(3aS,6aR)-4-[(5-methylfuran-2-yl)methyl]-1-[[(3R)-oxolan-3-yl]methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 98777209
(3aS,6aR)-4-[(5-methylfuran-2-yl)methyl]-1-[[(3S)-oxolan-3-yl]methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 124521497
(3aS,6aR)-4-[(5-methylfuran-2-yl)methyl]-1-(oxolan-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 131660413
(3aR,7aR)-4-(cyclopropylmethyl)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97422950
(3aR,6aR)-4-[(1-methylpyrazol-4-yl)methyl]-1-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 125188104
(3aS,6aS)-4-ethylsulfonyl-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 125256262
(3aS,6aR)-4-[(1-methylpyrazol-4-yl)methyl]-1-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 97459159
[(3aR,6aS)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-cyclopent-3-en-1-ylmethanone
CID 97459188
7-(methoxymethyl)-6-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine
CID 131658350
(4aS,7R,7aR)-4-[(1-methylpyrazol-4-yl)methyl]-7-(pyrrol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 124821650
3-(1-methylpyrazol-4-yl)-N-(oxolan-3-ylmethyl)propan-1-amine
CID 115887397

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-4-[(1-methylpyrazol-4-yl)methyl]-1-[[(3R)-oxolan-3-yl]methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
The IUPAC name of (3aS,6aR)-4-[(1-methylpyrazol-4-yl)methyl]-1-[[(3R)-oxolan-3-yl]methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole (CID 98777204) is (3aS,6aR)-4-[(1-methylpyrazol-4-yl)methyl]-1-[[(3R)-oxolan-3-yl]methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole.
What is the SMILES notation for (3aS,6aR)-4-[(1-methylpyrazol-4-yl)methyl]-1-[[(3R)-oxolan-3-yl]methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
The canonical SMILES for (3aS,6aR)-4-[(1-methylpyrazol-4-yl)methyl]-1-[[(3R)-oxolan-3-yl]methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole is Cn1cc(CN2CC[C@@H]3[C@@H]2CCN3C[C@H]2CCOC2)cn1.
What is the InChIKey of (3aS,6aR)-4-[(1-methylpyrazol-4-yl)methyl]-1-[[(3R)-oxolan-3-yl]methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
The InChIKey is WBWFCBSQCFUTSX-BMFZPTHFSA-N. The full InChI is InChI=1S/C16H26N4O/c1-18-9-14(8-17-18)11-20-6-3-15-16(20)2-5-19(15)10-13-4-7-21-12-13/h8-9,13,15-16H,2-7,10-12H2,1H3/t13-,15-,16+/m1/s1.
What are the key properties of (3aS,6aR)-4-[(1-methylpyrazol-4-yl)methyl]-1-[[(3R)-oxolan-3-yl]methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
(3aS,6aR)-4-[(1-methylpyrazol-4-yl)methyl]-1-[[(3R)-oxolan-3-yl]methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole has a molecular weight of 290.41 g/mol, XLogP of 1.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-4-[(1-methylpyrazol-4-yl)methyl]-1-[[(3R)-oxolan-3-yl]methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole is sourced from PubChem (CID 98777204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).