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

C14H22N4 — CID 124816025

IUPAC(3aS,6aR)-4-[(1-methylpyrazol-4-yl)methyl]-1-prop-2-enyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
SMILESC=CCN1CC[C@H]2[C@H]1CCN2Cc1cnn(C)c1
InChIInChI=1S/C14H22N4/c1-3-6-17-7-4-14-13(17)5-8-18(14)11-12-9-15-16(2)10-12/h3,9-10,13-14H,1,4-8,11H2,2H3/t13-,14+/m1/s1
InChIKeyHOBGTZSDKOBYRW-KGLIPLIRSA-N
MW246.36 g/mol
LogP1.25
Rot. Bonds4

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

(3aS,6aR)-4-[(1-methylpyrazol-4-yl)methyl]-1-prop-2-enyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole (PubChem CID 124816025) has the molecular formula C14H22N4 and a molecular weight of 246.36 g/mol. Its IUPAC name is (3aS,6aR)-4-[(1-methylpyrazol-4-yl)methyl]-1-prop-2-enyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole.

Molecular Properties

Compound Name(3aS,6aR)-4-[(1-methylpyrazol-4-yl)methyl]-1-prop-2-enyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
PubChem CID124816025
Molecular FormulaC14H22N4
Molecular Weight246.36 g/mol
Exact Mass246.18
IUPAC Name(3aS,6aR)-4-[(1-methylpyrazol-4-yl)methyl]-1-prop-2-enyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
SMILESC=CCN1CC[C@H]2[C@H]1CCN2Cc1cnn(C)c1
InChIInChI=1S/C14H22N4/c1-3-6-17-7-4-14-13(17)5-8-18(14)11-12-9-15-16(2)10-12/h3,9-10,13-14H,1,4-8,11H2,2H3/t13-,14+/m1/s1
InChIKeyHOBGTZSDKOBYRW-KGLIPLIRSA-N
XLogP1.25
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.36
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(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
(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
[(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
5-[(1-methylpyrazol-4-yl)methyl]-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonane
CID 131647231
(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,6aS)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(furan-2-yl)methanone
CID 97459164
1-[2-[1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 86768380
4-[[(3aS,6aS)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-5-methyl-2-(4-methylphenyl)-1,3-oxazole
CID 163305210
4-[[3-(bromomethyl)-2-methylpyrrolidin-1-yl]methyl]-1-methylpyrazole
CID 130948647
3-[[(3aR,6aS)-1-prop-2-enyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]benzonitrile
CID 97458898

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-4-[(1-methylpyrazol-4-yl)methyl]-1-prop-2-enyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
The IUPAC name of (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) is (3aS,6aR)-4-[(1-methylpyrazol-4-yl)methyl]-1-prop-2-enyl-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-prop-2-enyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
The canonical SMILES for (3aS,6aR)-4-[(1-methylpyrazol-4-yl)methyl]-1-prop-2-enyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole is C=CCN1CC[C@H]2[C@H]1CCN2Cc1cnn(C)c1.
What is the InChIKey of (3aS,6aR)-4-[(1-methylpyrazol-4-yl)methyl]-1-prop-2-enyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
The InChIKey is HOBGTZSDKOBYRW-KGLIPLIRSA-N. The full InChI is InChI=1S/C14H22N4/c1-3-6-17-7-4-14-13(17)5-8-18(14)11-12-9-15-16(2)10-12/h3,9-10,13-14H,1,4-8,11H2,2H3/t13-,14+/m1/s1.
What are the key properties of (3aS,6aR)-4-[(1-methylpyrazol-4-yl)methyl]-1-prop-2-enyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
(3aS,6aR)-4-[(1-methylpyrazol-4-yl)methyl]-1-prop-2-enyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole has a molecular weight of 246.36 g/mol, XLogP of 1.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-4-[(1-methylpyrazol-4-yl)methyl]-1-prop-2-enyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole is sourced from PubChem (CID 124816025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).